N-[4-[[N-[[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide

C30H34N6O — CID 140555660

IUPACN-[4-[[N-[[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(CN(Cc2ccc3nc([C@@H]4CCCN4)[nH]c3c2)c2ccccc2)cc1)C1CCCN1
InChIInChI=1S/C30H34N6O/c37-30(27-9-5-17-32-27)33-23-13-10-21(11-14-23)19-36(24-6-2-1-3-7-24)20-22-12-15-25-28(18-22)35-29(34-25)26-8-4-16-31-26/h1-3,6-7,10-15,18,26-27,31-32H,4-5,8-9,16-17,19-20H2,(H,33,37)(H,34,35)/t26-,27?/m0/s1
InChIKeyNXBWQNJCAOYVFE-QBHOUYDASA-N
MW494.64 g/mol
LogP4.88
Rot. Bonds8

About N-[4-[[N-[[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide

N-[4-[[N-[[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 140555660) has the molecular formula C30H34N6O and a molecular weight of 494.64 g/mol. Its IUPAC name is N-[4-[[N-[[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[N-[[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide
PubChem CID140555660
Molecular FormulaC30H34N6O
Molecular Weight494.64 g/mol
Exact Mass494.28
IUPAC NameN-[4-[[N-[[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(CN(Cc2ccc3nc([C@@H]4CCCN4)[nH]c3c2)c2ccccc2)cc1)C1CCCN1
InChIInChI=1S/C30H34N6O/c37-30(27-9-5-17-32-27)33-23-13-10-21(11-14-23)19-36(24-6-2-1-3-7-24)20-22-12-15-25-28(18-22)35-29(34-25)26-8-4-16-31-26/h1-3,6-7,10-15,18,26-27,31-32H,4-5,8-9,16-17,19-20H2,(H,33,37)(H,34,35)/t26-,27?/m0/s1
InChIKeyNXBWQNJCAOYVFE-QBHOUYDASA-N
XLogP4.88
TPSA85.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 54.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;N-[4-[[N-[[4-(pyrrolidine-2-carbonylamino)phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide
CID 90855570
9H-fluoren-9-ylmethyl (2R)-2-[[4-[[4-fluoro-N-[[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 66750153
(2S)-N-[4-[[N-[[4-[(E)-2-[(2S)-pyrrolidin-2-yl]ethenyl]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide
CID 66749838
methyl (2S)-2-(9H-fluoren-9-yl)-2-[[4-[[4-fluoro-N-[[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 91376233
2-[(2S)-pyrrolidin-2-yl]-6-[2-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazole
CID 59236993
N-[4-[2-(N-methylanilino)-2-oxoethyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119298239
N-[4-[2-(N-ethylanilino)-2-oxoethyl]phenyl]piperidine-2-carboxamide
CID 119286338
tert-butyl 2-[6-[[N-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59540403
(2S)-N-[4-[2-phenyl-2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethyl]phenyl]pyrrolidine-2-carboxamide
CID 67501037
N,N-bis[[2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]methyl]aniline
CID 66750202
3-[4-(pyrrolidine-2-carbonylamino)phenyl]propanoic acid
CID 115339993
(2R)-N-[4-(aminomethyl)phenyl]pyrrolidine-2-carboxamide
CID 143190903

Frequently Asked Questions

What is the IUPAC name of N-[4-[[N-[[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[4-[[N-[[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide (CID 140555660) is N-[4-[[N-[[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[4-[[N-[[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[4-[[N-[[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(CN(Cc2ccc3nc([C@@H]4CCCN4)[nH]c3c2)c2ccccc2)cc1)C1CCCN1.
What is the InChIKey of N-[4-[[N-[[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is NXBWQNJCAOYVFE-QBHOUYDASA-N. The full InChI is InChI=1S/C30H34N6O/c37-30(27-9-5-17-32-27)33-23-13-10-21(11-14-23)19-36(24-6-2-1-3-7-24)20-22-12-15-25-28(18-22)35-29(34-25)26-8-4-16-31-26/h1-3,6-7,10-15,18,26-27,31-32H,4-5,8-9,16-17,19-20H2,(H,33,37)(H,34,35)/t26-,27?/m0/s1.
What are the key properties of N-[4-[[N-[[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide?
N-[4-[[N-[[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 494.64 g/mol, XLogP of 4.88, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[N-[[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 140555660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).