4-[[(2S)-2-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2S)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;2-methoxyethyl 4-[4-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-1-yl]piperidine-1-carboxylate;methyl 4-[4-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-1-yl]piperidine-1-carboxylate

C123H150Br2Cl2N26O15 — CID 160964431

IUPAC4-[[(2S)-2-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2S)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;2-methoxyethyl 4-[4-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-1-yl]piperidine-1-carboxylate;methyl 4-[4-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-1-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(N2CCC(c3cc(C)c4nc(-c5c(NCCn6cc(Cl)cn6)cc[nH]c5=O)[nH]c4c3)CC2)CC1.COCCN1CCC(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cc(Br)c6c(c5)CCO6)cc[nH]c4=O)[nH]c3c2)CC1.COCCN1CCC(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5ccc(OC)c(Br)c5)cc[nH]c4=O)[nH]c3c2)CC1.COCCOC(=O)N1CCC(N2CCC(c3cc(C)c4nc(-c5c(NCCn6cc(Cl)cn6)cc[nH]c5=O)[nH]c4c3)CC2)CC1
InChIInChI=1S/C32H41ClN8O4.C31H36BrN5O4.C30H36BrN5O4.C30H37ClN8O3/c1-21-17-23(22-4-10-39(11-5-22)25-6-12-40(13-7-25)32(43)45-16-15-44-2)18-27-29(21)38-30(37-27)28-26(3-8-35-31(28)42)34-9-14-41-20-24(33)19-36-41;1-18-13-21(19-4-8-37(9-5-19)10-12-40-2)16-25-28(18)36-30(35-25)27-24(3-7-33-31(27)39)34-17-26(38)22-14-20-6-11-41-29(20)23(32)15-22;1-18-14-21(19-7-10-36(11-8-19)12-13-39-2)16-24-28(18)35-29(34-24)27-23(6-9-32-30(27)38)33-17-25(37)20-4-5-26(40-3)22(31)15-20;1-19-15-21(20-4-10-37(11-5-20)23-6-12-38(13-7-23)30(41)42-2)16-25-27(19)36-28(35-25)26-24(3-8-33-29(26)40)32-9-14-39-18-22(31)17-34-39/h3,8,17-20,22,25H,4-7,9-16H2,1-2H3,(H,37,38)(H2,34,35,42);3,7,13-16,19,26,38H,4-6,8-12,17H2,1-2H3,(H,35,36)(H2,33,34,39);4-6,9,14-16,19,25,37H,7-8,10-13,17H2,1-3H3,(H,34,35)(H2,32,33,38);3,8,15-18,20,23H,4-7,9-14H2,1-2H3,(H,35,36)(H2,32,33,40)/t;26-;25-;/m.11./s1
InChIKeySXKTXDUHZLLOPB-SDXMFEIHSA-N
MW2463.43 g/mol
LogP19.08
Rot. Bonds36

About 4-[[(2S)-2-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2S)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;2-methoxyethyl 4-[4-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-1-yl]piperidine-1-carboxylate;methyl 4-[4-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-1-yl]piperidine-1-carboxylate

4-[[(2S)-2-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2S)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;2-methoxyethyl 4-[4-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-1-yl]piperidine-1-carboxylate;methyl 4-[4-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-1-yl]piperidine-1-carboxylate (PubChem CID 160964431) has the molecular formula C123H150Br2Cl2N26O15 and a molecular weight of 2463.43 g/mol. Its IUPAC name is 4-[[(2S)-2-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2S)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;2-methoxyethyl 4-[4-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-1-yl]piperidine-1-carboxylate;methyl 4-[4-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name4-[[(2S)-2-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2S)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;2-methoxyethyl 4-[4-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-1-yl]piperidine-1-carboxylate;methyl 4-[4-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-1-yl]piperidine-1-carboxylate
PubChem CID160964431
Molecular FormulaC123H150Br2Cl2N26O15
Molecular Weight2463.43 g/mol
Exact Mass2458.95
IUPAC Name4-[[(2S)-2-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2S)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;2-methoxyethyl 4-[4-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-1-yl]piperidine-1-carboxylate;methyl 4-[4-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-1-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(N2CCC(c3cc(C)c4nc(-c5c(NCCn6cc(Cl)cn6)cc[nH]c5=O)[nH]c4c3)CC2)CC1.COCCN1CCC(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cc(Br)c6c(c5)CCO6)cc[nH]c4=O)[nH]c3c2)CC1.COCCN1CCC(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5ccc(OC)c(Br)c5)cc[nH]c4=O)[nH]c3c2)CC1.COCCOC(=O)N1CCC(N2CCC(c3cc(C)c4nc(-c5c(NCCn6cc(Cl)cn6)cc[nH]c5=O)[nH]c4c3)CC2)CC1
InChIInChI=1S/C32H41ClN8O4.C31H36BrN5O4.C30H36BrN5O4.C30H37ClN8O3/c1-21-17-23(22-4-10-39(11-5-22)25-6-12-40(13-7-25)32(43)45-16-15-44-2)18-27-29(21)38-30(37-27)28-26(3-8-35-31(28)42)34-9-14-41-20-24(33)19-36-41;1-18-13-21(19-4-8-37(9-5-19)10-12-40-2)16-25-28(18)36-30(35-25)27-24(3-7-33-31(27)39)34-17-26(38)22-14-20-6-11-41-29(20)23(32)15-22;1-18-14-21(19-7-10-36(11-8-19)12-13-39-2)16-24-28(18)35-29(34-24)27-23(6-9-32-30(27)38)33-17-25(37)20-4-5-26(40-3)22(31)15-20;1-19-15-21(20-4-10-37(11-5-20)23-6-12-38(13-7-23)30(41)42-2)16-25-27(19)36-28(35-25)26-24(3-8-33-29(26)40)32-9-14-39-18-22(31)17-34-39/h3,8,17-20,22,25H,4-7,9-16H2,1-2H3,(H,37,38)(H2,34,35,42);3,7,13-16,19,26,38H,4-6,8-12,17H2,1-2H3,(H,35,36)(H2,33,34,39);4-6,9,14-16,19,25,37H,7-8,10-13,17H2,1-3H3,(H,34,35)(H2,32,33,38);3,8,15-18,20,23H,4-7,9-14H2,1-2H3,(H,35,36)(H2,32,33,40)/t;26-;25-;/m.11./s1
InChIKeySXKTXDUHZLLOPB-SDXMFEIHSA-N
XLogP19.08
TPSA488.57 Ų
H-Bond Donors14
H-Bond Acceptors31
Rotatable Bonds36
Heavy Atoms168
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002463.43
LogP ≤ 519.08
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[(2S)-2-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2S)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;2-methoxyethyl 4-[4-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-1-yl]piperidine-1-carboxylate;methyl 4-[4-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-1-yl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-[[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(3-fluoro-2-hydroxypropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-[2-(2-methoxyethoxy)ethyl]piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 160625014
4-[[(2S)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-iminoethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2S)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-methoxyethyl)-2,2,6,6-tetramethylpiperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 161472399
4-[2-(5-chloro-1-methylimidazol-4-yl)ethylamino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one;2-methoxyethyl 4-[4-[2-[4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-1-yl]piperidine-1-carboxylate
CID 157717287
tert-butyl 4-[2-[4-[2-(5-chloro-1-ethylimidazol-4-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidine-1-carboxylate;tert-butyl 4-[2-[4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidine-1-carboxylate;4-[2-(5-chloro-1-ethylimidazol-4-yl)ethylamino]-3-(4-methyl-6-piperidin-4-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-(1-methylsulfonylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 157899518
4-[[(2S)-2-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]amino]-3-[6-[1-(3-fluoropropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(5-bromo-1-ethylimidazol-4-yl)ethylamino]-3-[6-[1-(3-fluoropropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(5-chloro-1-ethylimidazol-4-yl)ethylamino]-3-[6-[1-(3-fluoropropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(3-fluoropropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 158424731
4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-hydroxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[1-(oxan-4-yl)piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-[1-(oxan-4-yl)piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 158666673
4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-[1-(2-hydroxyethyl)piperidin-4-yl]piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(1,4-dioxaspiro[4.5]decan-8-yl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(4-iminobutyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(1-methoxypropan-2-yl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 161322018

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2S)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;2-methoxyethyl 4-[4-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-1-yl]piperidine-1-carboxylate;methyl 4-[4-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of 4-[[(2S)-2-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2S)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;2-methoxyethyl 4-[4-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-1-yl]piperidine-1-carboxylate;methyl 4-[4-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-1-yl]piperidine-1-carboxylate (CID 160964431) is 4-[[(2S)-2-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2S)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;2-methoxyethyl 4-[4-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-1-yl]piperidine-1-carboxylate;methyl 4-[4-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for 4-[[(2S)-2-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2S)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;2-methoxyethyl 4-[4-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-1-yl]piperidine-1-carboxylate;methyl 4-[4-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for 4-[[(2S)-2-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2S)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;2-methoxyethyl 4-[4-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-1-yl]piperidine-1-carboxylate;methyl 4-[4-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-1-yl]piperidine-1-carboxylate is COC(=O)N1CCC(N2CCC(c3cc(C)c4nc(-c5c(NCCn6cc(Cl)cn6)cc[nH]c5=O)[nH]c4c3)CC2)CC1.COCCN1CCC(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cc(Br)c6c(c5)CCO6)cc[nH]c4=O)[nH]c3c2)CC1.COCCN1CCC(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5ccc(OC)c(Br)c5)cc[nH]c4=O)[nH]c3c2)CC1.COCCOC(=O)N1CCC(N2CCC(c3cc(C)c4nc(-c5c(NCCn6cc(Cl)cn6)cc[nH]c5=O)[nH]c4c3)CC2)CC1.
What is the InChIKey of 4-[[(2S)-2-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2S)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;2-methoxyethyl 4-[4-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-1-yl]piperidine-1-carboxylate;methyl 4-[4-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-1-yl]piperidine-1-carboxylate?
The InChIKey is SXKTXDUHZLLOPB-SDXMFEIHSA-N. The full InChI is InChI=1S/C32H41ClN8O4.C31H36BrN5O4.C30H36BrN5O4.C30H37ClN8O3/c1-21-17-23(22-4-10-39(11-5-22)25-6-12-40(13-7-25)32(43)45-16-15-44-2)18-27-29(21)38-30(37-27)28-26(3-8-35-31(28)42)34-9-14-41-20-24(33)19-36-41;1-18-13-21(19-4-8-37(9-5-19)10-12-40-2)16-25-28(18)36-30(35-25)27-24(3-7-33-31(27)39)34-17-26(38)22-14-20-6-11-41-29(20)23(32)15-22;1-18-14-21(19-7-10-36(11-8-19)12-13-39-2)16-24-28(18)35-29(34-24)27-23(6-9-32-30(27)38)33-17-25(37)20-4-5-26(40-3)22(31)15-20;1-19-15-21(20-4-10-37(11-5-20)23-6-12-38(13-7-23)30(41)42-2)16-25-27(19)36-28(35-25)26-24(3-8-33-29(26)40)32-9-14-39-18-22(31)17-34-39/h3,8,17-20,22,25H,4-7,9-16H2,1-2H3,(H,37,38)(H2,34,35,42);3,7,13-16,19,26,38H,4-6,8-12,17H2,1-2H3,(H,35,36)(H2,33,34,39);4-6,9,14-16,19,25,37H,7-8,10-13,17H2,1-3H3,(H,34,35)(H2,32,33,38);3,8,15-18,20,23H,4-7,9-14H2,1-2H3,(H,35,36)(H2,32,33,40)/t;26-;25-;/m.11./s1.
What are the key properties of 4-[[(2S)-2-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2S)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;2-methoxyethyl 4-[4-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-1-yl]piperidine-1-carboxylate;methyl 4-[4-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-1-yl]piperidine-1-carboxylate?
4-[[(2S)-2-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2S)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;2-methoxyethyl 4-[4-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-1-yl]piperidine-1-carboxylate;methyl 4-[4-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-1-yl]piperidine-1-carboxylate has a molecular weight of 2463.43 g/mol, XLogP of 19.08, 36 rotatable bonds, 14 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2S)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;2-methoxyethyl 4-[4-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-1-yl]piperidine-1-carboxylate;methyl 4-[4-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 160964431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).