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

C30H36ClN5O4 — CID 135875711

IUPAC4-[[(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
SMILESCOCCN1CCC(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5ccc(OC)c(Cl)c5)cc[nH]c4=O)[nH]c3c2)CC1
InChIInChI=1S/C30H36ClN5O4/c1-18-14-21(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/h4-6,9,14-16,19,25,37H,7-8,10-13,17H2,1-3H3,(H,34,35)(H2,32,33,38)/t25-/m1/s1
InChIKeyDNLNFXITFOQXRI-RUZDIDTESA-N
MW566.10 g/mol
LogP4.86
Rot. Bonds10

About 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-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one (PubChem CID 135875711) has the molecular formula C30H36ClN5O4 and a molecular weight of 566.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID135875711
Molecular FormulaC30H36ClN5O4
Molecular Weight566.10 g/mol
Exact Mass565.25
IUPAC Name4-[[(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
SMILESCOCCN1CCC(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5ccc(OC)c(Cl)c5)cc[nH]c4=O)[nH]c3c2)CC1
InChIInChI=1S/C30H36ClN5O4/c1-18-14-21(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/h4-6,9,14-16,19,25,37H,7-8,10-13,17H2,1-3H3,(H,34,35)(H2,32,33,38)/t25-/m1/s1
InChIKeyDNLNFXITFOQXRI-RUZDIDTESA-N
XLogP4.86
TPSA115.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.10
LogP ≤ 54.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 135875711) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCN1CCC(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5ccc(OC)c(Cl)c5)cc[nH]c4=O)[nH]c3c2)CC1.
What is the InChIKey of 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?
The InChIKey is DNLNFXITFOQXRI-RUZDIDTESA-N. The full InChI is InChI=1S/C30H36ClN5O4/c1-18-14-21(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/h4-6,9,14-16,19,25,37H,7-8,10-13,17H2,1-3H3,(H,34,35)(H2,32,33,38)/t25-/m1/s1.
What are the key properties of 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-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one has a molecular weight of 566.10 g/mol, XLogP of 4.86, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135875711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).