N-[1-(1H-benzimidazol-2-yl)ethyl]-1-[2-(3-methoxyphenyl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide

C30H29N5O4 — CID 45211713

IUPACN-[1-(1H-benzimidazol-2-yl)ethyl]-1-[2-(3-methoxyphenyl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
SMILESCOc1cccc(N2C(=O)c3cccc(N4CCCC(C(=O)NC(C)c5nc6ccccc6[nH]5)C4)c3C2=O)c1
InChIInChI=1S/C30H29N5O4/c1-18(27-32-23-12-3-4-13-24(23)33-27)31-28(36)19-8-7-15-34(17-19)25-14-6-11-22-26(25)30(38)35(29(22)37)20-9-5-10-21(16-20)39-2/h3-6,9-14,16,18-19H,7-8,15,17H2,1-2H3,(H,31,36)(H,32,33)
InChIKeyOYRTZMIPWOKYCO-UHFFFAOYSA-N
MW523.59 g/mol
LogP4.47
Rot. Bonds6

About N-[1-(1H-benzimidazol-2-yl)ethyl]-1-[2-(3-methoxyphenyl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide

N-[1-(1H-benzimidazol-2-yl)ethyl]-1-[2-(3-methoxyphenyl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide (PubChem CID 45211713) has the molecular formula C30H29N5O4 and a molecular weight of 523.59 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)ethyl]-1-[2-(3-methoxyphenyl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(1H-benzimidazol-2-yl)ethyl]-1-[2-(3-methoxyphenyl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
PubChem CID45211713
Molecular FormulaC30H29N5O4
Molecular Weight523.59 g/mol
Exact Mass523.22
IUPAC NameN-[1-(1H-benzimidazol-2-yl)ethyl]-1-[2-(3-methoxyphenyl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
SMILESCOc1cccc(N2C(=O)c3cccc(N4CCCC(C(=O)NC(C)c5nc6ccccc6[nH]5)C4)c3C2=O)c1
InChIInChI=1S/C30H29N5O4/c1-18(27-32-23-12-3-4-13-24(23)33-27)31-28(36)19-8-7-15-34(17-19)25-14-6-11-22-26(25)30(38)35(29(22)37)20-9-5-10-21(16-20)39-2/h3-6,9-14,16,18-19H,7-8,15,17H2,1-2H3,(H,31,36)(H,32,33)
InChIKeyOYRTZMIPWOKYCO-UHFFFAOYSA-N
XLogP4.47
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-4-yl]-N-[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]piperidine-3-carboxamide
CID 51901241
(3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(6-methoxypyridazin-3-yl)piperidine-3-carboxamide
CID 97264201
(3R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 94040496
4-[1-(1H-benzimidazol-2-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672761
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-methoxybenzamide
CID 18116381
(3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 94042531
(3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 39964849
(3S)-1-[1,3-dioxo-2-(pyridin-4-ylmethyl)isoindol-4-yl]-N-[(1R)-1-naphthalen-1-ylethyl]piperidine-3-carboxamide
CID 42448923
(3S)-1-[1,3-dioxo-2-(pyridin-4-ylmethyl)isoindol-4-yl]-N-[(1S)-1-naphthalen-1-ylethyl]piperidine-3-carboxamide
CID 42448924
N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 51939861
(3R)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 39969206
1-(1H-benzimidazol-2-yl)-N-(2,5-dimethoxyphenyl)piperidine-3-carboxamide
CID 46359196

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)ethyl]-1-[2-(3-methoxyphenyl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide?
The IUPAC name of N-[1-(1H-benzimidazol-2-yl)ethyl]-1-[2-(3-methoxyphenyl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide (CID 45211713) is N-[1-(1H-benzimidazol-2-yl)ethyl]-1-[2-(3-methoxyphenyl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)ethyl]-1-[2-(3-methoxyphenyl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide?
The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)ethyl]-1-[2-(3-methoxyphenyl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide is COc1cccc(N2C(=O)c3cccc(N4CCCC(C(=O)NC(C)c5nc6ccccc6[nH]5)C4)c3C2=O)c1.
What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)ethyl]-1-[2-(3-methoxyphenyl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide?
The InChIKey is OYRTZMIPWOKYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O4/c1-18(27-32-23-12-3-4-13-24(23)33-27)31-28(36)19-8-7-15-34(17-19)25-14-6-11-22-26(25)30(38)35(29(22)37)20-9-5-10-21(16-20)39-2/h3-6,9-14,16,18-19H,7-8,15,17H2,1-2H3,(H,31,36)(H,32,33).
What are the key properties of N-[1-(1H-benzimidazol-2-yl)ethyl]-1-[2-(3-methoxyphenyl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide?
N-[1-(1H-benzimidazol-2-yl)ethyl]-1-[2-(3-methoxyphenyl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide has a molecular weight of 523.59 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-benzimidazol-2-yl)ethyl]-1-[2-(3-methoxyphenyl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 45211713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).