[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone

C31H37N5O — CID 156528942

IUPAC[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone
SMILESCNCCC1CCN(C(=O)c2ccc3c(c2)nc(-c2ccc(-c4ccccc4)n2CC2CC2)n3C)CC1
InChIInChI=1S/C31H37N5O/c1-32-17-14-22-15-18-35(19-16-22)31(37)25-10-11-28-26(20-25)33-30(34(28)2)29-13-12-27(24-6-4-3-5-7-24)36(29)21-23-8-9-23/h3-7,10-13,20,22-23,32H,8-9,14-19,21H2,1-2H3
InChIKeyGDNVIKPNANONLO-UHFFFAOYSA-N
MW495.67 g/mol
LogP5.58
Rot. Bonds8

About [2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone

[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone (PubChem CID 156528942) has the molecular formula C31H37N5O and a molecular weight of 495.67 g/mol. Its IUPAC name is [2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone
PubChem CID156528942
Molecular FormulaC31H37N5O
Molecular Weight495.67 g/mol
Exact Mass495.30
IUPAC Name[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone
SMILESCNCCC1CCN(C(=O)c2ccc3c(c2)nc(-c2ccc(-c4ccccc4)n2CC2CC2)n3C)CC1
InChIInChI=1S/C31H37N5O/c1-32-17-14-22-15-18-35(19-16-22)31(37)25-10-11-28-26(20-25)33-30(34(28)2)29-13-12-27(24-6-4-3-5-7-24)36(29)21-23-8-9-23/h3-7,10-13,20,22-23,32H,8-9,14-19,21H2,1-2H3
InChIKeyGDNVIKPNANONLO-UHFFFAOYSA-N
XLogP5.58
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.67
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]methanone;hydrochloride
CID 130366803
tert-butyl-[(3R)-1-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
CID 135355541
[(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-methylbenzimidazol-5-yl]methanone
CID 129230076
(3-bromo-4-methylphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone
CID 81476430
1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidine-4-carboxamide
CID 122703075
(3,4-dihydroxyphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone
CID 107728739
[4-(1,2-dimethylbenzimidazole-5-carbonyl)piperazin-1-yl]-phenylmethanone
CID 110802064
1-(cyclopropylmethyl)-2-methylbenzimidazole-5-carboxylic acid
CID 43140453
[(3S,4S)-3-amino-4-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone;sulfane
CID 158885389
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone
CID 72725333
[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]-(3,8-diazabicyclo[4.2.0]octan-3-yl)methanone
CID 129231238
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrol-2-yl]-1-methylbenzimidazol-5-yl]methanone;hydrochloride
CID 130366839

Frequently Asked Questions

What is the IUPAC name of [2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone?
The IUPAC name of [2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone (CID 156528942) is [2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone.
What is the SMILES notation for [2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone?
The canonical SMILES for [2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone is CNCCC1CCN(C(=O)c2ccc3c(c2)nc(-c2ccc(-c4ccccc4)n2CC2CC2)n3C)CC1.
What is the InChIKey of [2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone?
The InChIKey is GDNVIKPNANONLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O/c1-32-17-14-22-15-18-35(19-16-22)31(37)25-10-11-28-26(20-25)33-30(34(28)2)29-13-12-27(24-6-4-3-5-7-24)36(29)21-23-8-9-23/h3-7,10-13,20,22-23,32H,8-9,14-19,21H2,1-2H3.
What are the key properties of [2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone?
[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone has a molecular weight of 495.67 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 156528942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).