4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-[4-(morpholine-4-carbonyl)piperazin-1-yl]piperidin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one

C35H43ClN8O4 — CID 135960732

IUPAC4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-[4-(morpholine-4-carbonyl)piperazin-1-yl]piperidin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one
SMILESCc1cc(N2CCC(N3CCN(C(=O)N4CCOCC4)CC3)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIInChI=1S/C35H43ClN8O4/c1-23-19-27(41-9-6-26(7-10-41)42-11-13-43(14-12-42)35(47)44-15-17-48-18-16-44)21-29-32(23)40-33(39-29)31-28(5-8-37-34(31)46)38-22-30(45)24-3-2-4-25(36)20-24/h2-5,8,19-21,26,30,45H,6-7,9-18,22H2,1H3,(H,39,40)(H2,37,38,46)/t30-/m1/s1
InChIKeyXSBPOCYYAOOLIV-SSEXGKCCSA-N
MW675.23 g/mol
LogP4.06
Rot. Bonds7

About 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-[4-(morpholine-4-carbonyl)piperazin-1-yl]piperidin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one

4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-[4-(morpholine-4-carbonyl)piperazin-1-yl]piperidin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one (PubChem CID 135960732) has the molecular formula C35H43ClN8O4 and a molecular weight of 675.23 g/mol. Its IUPAC name is 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-[4-(morpholine-4-carbonyl)piperazin-1-yl]piperidin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-[4-(morpholine-4-carbonyl)piperazin-1-yl]piperidin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one
PubChem CID135960732
Molecular FormulaC35H43ClN8O4
Molecular Weight675.23 g/mol
Exact Mass674.31
IUPAC Name4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-[4-(morpholine-4-carbonyl)piperazin-1-yl]piperidin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one
SMILESCc1cc(N2CCC(N3CCN(C(=O)N4CCOCC4)CC3)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIInChI=1S/C35H43ClN8O4/c1-23-19-27(41-9-6-26(7-10-41)42-11-13-43(14-12-42)35(47)44-15-17-48-18-16-44)21-29-32(23)40-33(39-29)31-28(5-8-37-34(31)46)38-22-30(45)24-3-2-4-25(36)20-24/h2-5,8,19-21,26,30,45H,6-7,9-18,22H2,1H3,(H,39,40)(H2,37,38,46)/t30-/m1/s1
InChIKeyXSBPOCYYAOOLIV-SSEXGKCCSA-N
XLogP4.06
TPSA133.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.23
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-[4-(morpholine-4-carbonyl)piperazin-1-yl]piperidin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-[4-(morpholine-4-carbonyl)piperazin-1-yl]piperidin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one?
The IUPAC name of 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-[4-(morpholine-4-carbonyl)piperazin-1-yl]piperidin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one (CID 135960732) is 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-[4-(morpholine-4-carbonyl)piperazin-1-yl]piperidin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one.
What is the SMILES notation for 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-[4-(morpholine-4-carbonyl)piperazin-1-yl]piperidin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one?
The canonical SMILES for 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-[4-(morpholine-4-carbonyl)piperazin-1-yl]piperidin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one is Cc1cc(N2CCC(N3CCN(C(=O)N4CCOCC4)CC3)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12.
What is the InChIKey of 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-[4-(morpholine-4-carbonyl)piperazin-1-yl]piperidin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one?
The InChIKey is XSBPOCYYAOOLIV-SSEXGKCCSA-N. The full InChI is InChI=1S/C35H43ClN8O4/c1-23-19-27(41-9-6-26(7-10-41)42-11-13-43(14-12-42)35(47)44-15-17-48-18-16-44)21-29-32(23)40-33(39-29)31-28(5-8-37-34(31)46)38-22-30(45)24-3-2-4-25(36)20-24/h2-5,8,19-21,26,30,45H,6-7,9-18,22H2,1H3,(H,39,40)(H2,37,38,46)/t30-/m1/s1.
What are the key properties of 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-[4-(morpholine-4-carbonyl)piperazin-1-yl]piperidin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one?
4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-[4-(morpholine-4-carbonyl)piperazin-1-yl]piperidin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one has a molecular weight of 675.23 g/mol, XLogP of 4.06, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-[4-(morpholine-4-carbonyl)piperazin-1-yl]piperidin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one is sourced from PubChem (CID 135960732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).