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

C32H38ClN7O3 — CID 135960725

IUPAC3-[6-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one
SMILESCC(=O)N1CCN(C2CCN(c3cc(C)c4nc(-c5c(NC[C@@H](O)c6cccc(Cl)c6)cc[nH]c5=O)[nH]c4c3)CC2)CC1
InChIInChI=1S/C32H38ClN7O3/c1-20-16-25(39-10-7-24(8-11-39)40-14-12-38(13-15-40)21(2)41)18-27-30(20)37-31(36-27)29-26(6-9-34-32(29)43)35-19-28(42)22-4-3-5-23(33)17-22/h3-6,9,16-18,24,28,42H,7-8,10-15,19H2,1-2H3,(H,36,37)(H2,34,35,43)/t28-/m1/s1
InChIKeyNKJTYXXPGXIGTL-MUUNZHRXSA-N
MW604.16 g/mol
LogP4.16
Rot. Bonds7

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

3-[6-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one (PubChem CID 135960725) has the molecular formula C32H38ClN7O3 and a molecular weight of 604.16 g/mol. Its IUPAC name is 3-[6-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[6-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one
PubChem CID135960725
Molecular FormulaC32H38ClN7O3
Molecular Weight604.16 g/mol
Exact Mass603.27
IUPAC Name3-[6-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one
SMILESCC(=O)N1CCN(C2CCN(c3cc(C)c4nc(-c5c(NC[C@@H](O)c6cccc(Cl)c6)cc[nH]c5=O)[nH]c4c3)CC2)CC1
InChIInChI=1S/C32H38ClN7O3/c1-20-16-25(39-10-7-24(8-11-39)40-14-12-38(13-15-40)21(2)41)18-27-30(20)37-31(36-27)29-26(6-9-34-32(29)43)35-19-28(42)22-4-3-5-23(33)17-22/h3-6,9,16-18,24,28,42H,7-8,10-15,19H2,1-2H3,(H,36,37)(H2,34,35,43)/t28-/m1/s1
InChIKeyNKJTYXXPGXIGTL-MUUNZHRXSA-N
XLogP4.16
TPSA120.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.16
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one?
The IUPAC name of 3-[6-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one (CID 135960725) is 3-[6-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one.
What is the SMILES notation for 3-[6-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one?
The canonical SMILES for 3-[6-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one is CC(=O)N1CCN(C2CCN(c3cc(C)c4nc(-c5c(NC[C@@H](O)c6cccc(Cl)c6)cc[nH]c5=O)[nH]c4c3)CC2)CC1.
What is the InChIKey of 3-[6-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one?
The InChIKey is NKJTYXXPGXIGTL-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H38ClN7O3/c1-20-16-25(39-10-7-24(8-11-39)40-14-12-38(13-15-40)21(2)41)18-27-30(20)37-31(36-27)29-26(6-9-34-32(29)43)35-19-28(42)22-4-3-5-23(33)17-22/h3-6,9,16-18,24,28,42H,7-8,10-15,19H2,1-2H3,(H,36,37)(H2,34,35,43)/t28-/m1/s1.
What are the key properties of 3-[6-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one?
3-[6-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one has a molecular weight of 604.16 g/mol, XLogP of 4.16, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one is sourced from PubChem (CID 135960725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).