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

C26H28ClN5O3 — CID 135960711

IUPAC4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(4-hydroxypiperidin-1-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
SMILESCc1cc(N2CCC(O)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIInChI=1S/C26H28ClN5O3/c1-15-11-18(32-9-6-19(33)7-10-32)13-21-24(15)31-25(30-21)23-20(5-8-28-26(23)35)29-14-22(34)16-3-2-4-17(27)12-16/h2-5,8,11-13,19,22,33-34H,6-7,9-10,14H2,1H3,(H,30,31)(H2,28,29,35)/t22-/m1/s1
InChIKeyMFFQPYYPGSJIDM-JOCHJYFZSA-N
MW494.00 g/mol
LogP3.99
Rot. Bonds6

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

4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(4-hydroxypiperidin-1-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one (PubChem CID 135960711) has the molecular formula C26H28ClN5O3 and a molecular weight of 494.00 g/mol. Its IUPAC name is 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(4-hydroxypiperidin-1-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(4-hydroxypiperidin-1-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
PubChem CID135960711
Molecular FormulaC26H28ClN5O3
Molecular Weight494.00 g/mol
Exact Mass493.19
IUPAC Name4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(4-hydroxypiperidin-1-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
SMILESCc1cc(N2CCC(O)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIInChI=1S/C26H28ClN5O3/c1-15-11-18(32-9-6-19(33)7-10-32)13-21-24(15)31-25(30-21)23-20(5-8-28-26(23)35)29-14-22(34)16-3-2-4-17(27)12-16/h2-5,8,11-13,19,22,33-34H,6-7,9-10,14H2,1H3,(H,30,31)(H2,28,29,35)/t22-/m1/s1
InChIKeyMFFQPYYPGSJIDM-JOCHJYFZSA-N
XLogP3.99
TPSA117.27 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.00
LogP ≤ 53.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

Bms-536924
CID 135440466
4-{[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}-3-[4-methyl-6-(1-methylpiperidin-4-yl)-1H-1,3-benzodiazol-2-yl]-1,2-dihydropyridin-2-one
CID 135875708
4-{[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}-3-{6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-1,3-benzodiazol-2-yl}-1,2-dihydropyridin-2-one
CID 135875709
4-{[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}-3-{6-[1-(3-fluoropropyl)piperidin-4-yl]-4-methyl-1H-1,3-benzodiazol-2-yl}-1,2-dihydropyridin-2-one
CID 135875710
methyl N-[1-[2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-4-yl]carbamate
CID 135960720
(S)-4-(2-(3-chlorophenyl)-2-hydroxyethylamino)-3-(6-(4-methoxypiperidin-1-yl)-4-methyl-1H-benzo[d]imidazol-2-yl)pyridin-2(1H)-one
CID 135960712
(S)-4-(2-(3-chlorophenyl)-2-hydroxyethylamino)-3-(6-(4-(2-methoxyethoxy)piperidin-1-yl)-4-methyl-1H-benzo[d]imidazol-2-yl)pyridin-2(1H)-one
CID 135960713
4-((S)-2-(3-chlorophenyl)-2-hydroxyethylamino)-3-(4-methyl-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1H-benzo[d]imidazol-2-yl)pyridin-2(1H)-one
CID 135960715
(S)-4-(2-(3-chlorophenyl)-2-hydroxyethylamino)-3-(6-(4-(dimethylamino)piperidin-1-yl)-4-methyl-1H-benzo[d]imidazol-2-yl)pyridin-2(1H)-one
CID 135960717
(S)-N-(1-(2-(4-(2-(3-chlorophenyl)-2-hydroxyethylamino)-2-oxo-1,2-dihydropyridin-3-yl)-4-methyl-1H-benzo[d]imidazol-6-yl)piperidin-4-yl)cyclopropanecarboxamide
CID 135960719
3-[6-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one
CID 135960721
3-(6-(4-((1R,4S)-5-oxa-2-aza-bicyclo[2.2.1]heptan-2-yl)piperidin-1-yl)-4-methyl-1H-benzo[d]imidazol-2-yl)-4-((S)-2-(3-chlorophenyl)-2-hydroxyethylamino)pyridin-2(1H)-one
CID 135960723

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(4-hydroxypiperidin-1-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one?
The IUPAC name of 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(4-hydroxypiperidin-1-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one (CID 135960711) is 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(4-hydroxypiperidin-1-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one.
What is the SMILES notation for 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(4-hydroxypiperidin-1-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one?
The canonical SMILES for 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(4-hydroxypiperidin-1-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one is Cc1cc(N2CCC(O)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-[6-(4-hydroxypiperidin-1-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one?
The InChIKey is MFFQPYYPGSJIDM-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H28ClN5O3/c1-15-11-18(32-9-6-19(33)7-10-32)13-21-24(15)31-25(30-21)23-20(5-8-28-26(23)35)29-14-22(34)16-3-2-4-17(27)12-16/h2-5,8,11-13,19,22,33-34H,6-7,9-10,14H2,1H3,(H,30,31)(H2,28,29,35)/t22-/m1/s1.
What are the key properties of 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(4-hydroxypiperidin-1-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one?
4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(4-hydroxypiperidin-1-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one has a molecular weight of 494.00 g/mol, XLogP of 3.99, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(4-hydroxypiperidin-1-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one is sourced from PubChem (CID 135960711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).