[(3R)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone

C27H35N5O2 — CID 124913737

IUPAC[(3R)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone
SMILESCOc1ccc(Cn2c(CN3CCC[C@@H](C(=O)N4CCN[C@@H](C)C4)C3)nc3ccccc32)cc1
InChIInChI=1S/C27H35N5O2/c1-20-16-31(15-13-28-20)27(33)22-6-5-14-30(18-22)19-26-29-24-7-3-4-8-25(24)32(26)17-21-9-11-23(34-2)12-10-21/h3-4,7-12,20,22,28H,5-6,13-19H2,1-2H3/t20-,22+/m0/s1
InChIKeyLPAQKOAXBUOSOC-RBBKRZOGSA-N
MW461.61 g/mol
LogP3.13
Rot. Bonds6

About [(3R)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone

[(3R)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone (PubChem CID 124913737) has the molecular formula C27H35N5O2 and a molecular weight of 461.61 g/mol. Its IUPAC name is [(3R)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3R)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone
PubChem CID124913737
Molecular FormulaC27H35N5O2
Molecular Weight461.61 g/mol
Exact Mass461.28
IUPAC Name[(3R)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone
SMILESCOc1ccc(Cn2c(CN3CCC[C@@H](C(=O)N4CCN[C@@H](C)C4)C3)nc3ccccc32)cc1
InChIInChI=1S/C27H35N5O2/c1-20-16-31(15-13-28-20)27(33)22-6-5-14-30(18-22)19-26-29-24-7-3-4-8-25(24)32(26)17-21-9-11-23(34-2)12-10-21/h3-4,7-12,20,22,28H,5-6,13-19H2,1-2H3/t20-,22+/m0/s1
InChIKeyLPAQKOAXBUOSOC-RBBKRZOGSA-N
XLogP3.13
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone
CID 124913693
[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-[(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]methanone
CID 124795177
(4-butylpiperazin-1-yl)-[(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]methanone
CID 124824788
(3R)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]-N-methylpiperidine-3-carboxamide
CID 124805025
(3R)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]-N,N-dimethylpiperidine-3-carboxamide
CID 124804980
[(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 124795518
(3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 124799226
(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]-N-(4-methylphenyl)piperidine-3-carboxamide
CID 124805141
(4-benzylpiperazin-1-yl)-[1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]methanone
CID 124797684
(3R)-N-(3-chloro-4-fluorophenyl)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidine-3-carboxamide
CID 124799324
(3R)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 124798481
(3R)-N-(2,5-dimethylphenyl)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidine-3-carboxamide
CID 124893566

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone?
The IUPAC name of [(3R)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone (CID 124913737) is [(3R)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone.
What is the SMILES notation for [(3R)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone?
The canonical SMILES for [(3R)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone is COc1ccc(Cn2c(CN3CCC[C@@H](C(=O)N4CCN[C@@H](C)C4)C3)nc3ccccc32)cc1.
What is the InChIKey of [(3R)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone?
The InChIKey is LPAQKOAXBUOSOC-RBBKRZOGSA-N. The full InChI is InChI=1S/C27H35N5O2/c1-20-16-31(15-13-28-20)27(33)22-6-5-14-30(18-22)19-26-29-24-7-3-4-8-25(24)32(26)17-21-9-11-23(34-2)12-10-21/h3-4,7-12,20,22,28H,5-6,13-19H2,1-2H3/t20-,22+/m0/s1.
What are the key properties of [(3R)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone?
[(3R)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone has a molecular weight of 461.61 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 124913737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).