[3-[4-(aminomethyl)triazol-1-yl]pyrrolidin-1-yl]-(2-methyl-1-phenylbenzimidazol-5-yl)methanone

C22H23N7O — CID 166398435

IUPAC[3-[4-(aminomethyl)triazol-1-yl]pyrrolidin-1-yl]-(2-methyl-1-phenylbenzimidazol-5-yl)methanone
SMILESCc1nc2cc(C(=O)N3CCC(n4cc(CN)nn4)C3)ccc2n1-c1ccccc1
InChIInChI=1S/C22H23N7O/c1-15-24-20-11-16(7-8-21(20)29(15)18-5-3-2-4-6-18)22(30)27-10-9-19(14-27)28-13-17(12-23)25-26-28/h2-8,11,13,19H,9-10,12,14,23H2,1H3
InChIKeyHAICFEYSILIKCP-UHFFFAOYSA-N
MW401.47 g/mol
LogP2.47
Rot. Bonds4

About [3-[4-(aminomethyl)triazol-1-yl]pyrrolidin-1-yl]-(2-methyl-1-phenylbenzimidazol-5-yl)methanone

[3-[4-(aminomethyl)triazol-1-yl]pyrrolidin-1-yl]-(2-methyl-1-phenylbenzimidazol-5-yl)methanone (PubChem CID 166398435) has the molecular formula C22H23N7O and a molecular weight of 401.47 g/mol. Its IUPAC name is [3-[4-(aminomethyl)triazol-1-yl]pyrrolidin-1-yl]-(2-methyl-1-phenylbenzimidazol-5-yl)methanone.

Molecular Properties

Compound Name[3-[4-(aminomethyl)triazol-1-yl]pyrrolidin-1-yl]-(2-methyl-1-phenylbenzimidazol-5-yl)methanone
PubChem CID166398435
Molecular FormulaC22H23N7O
Molecular Weight401.47 g/mol
Exact Mass401.20
IUPAC Name[3-[4-(aminomethyl)triazol-1-yl]pyrrolidin-1-yl]-(2-methyl-1-phenylbenzimidazol-5-yl)methanone
SMILESCc1nc2cc(C(=O)N3CCC(n4cc(CN)nn4)C3)ccc2n1-c1ccccc1
InChIInChI=1S/C22H23N7O/c1-15-24-20-11-16(7-8-21(20)29(15)18-5-3-2-4-6-18)22(30)27-10-9-19(14-27)28-13-17(12-23)25-26-28/h2-8,11,13,19H,9-10,12,14,23H2,1H3
InChIKeyHAICFEYSILIKCP-UHFFFAOYSA-N
XLogP2.47
TPSA94.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-methyl-1-phenylbenzimidazol-5-yl)methanone
CID 119637364
4-(2-methyl-1-phenylbenzimidazole-5-carbonyl)morpholine-2-carboxamide
CID 49418952
azepan-1-yl-(2-methyl-1-phenylbenzimidazol-5-yl)methanone
CID 40723608
1-[4-(2-methyl-1-phenylbenzimidazole-5-carbonyl)piperazin-1-yl]ethanone
CID 34838428
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(2-methyl-1-phenylbenzimidazol-5-yl)methanone
CID 25467592
2-[(2R)-4-(2-methyl-1-phenylbenzimidazole-5-carbonyl)morpholin-2-yl]acetic acid
CID 97324649
1-[3-[3-[4-(aminomethyl)triazol-1-yl]pyrrolidine-1-carbonyl]phenyl]-1,3-diazinan-2-one
CID 167849902
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1-phenylbenzimidazol-5-yl)methanone;dihydrochloride
CID 120656617
(2-ethylpiperidin-1-yl)-(2-methyl-1-phenylbenzimidazol-5-yl)methanone
CID 112760191
[4-(2-methylbenzimidazol-1-yl)phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
CID 24896761
[4-(3-chlorophenyl)piperazin-1-yl]-(2-methyl-1-phenylbenzimidazol-5-yl)methanone
CID 46651328
N-(2-amino-1-cyclopropylethyl)-2-methyl-1-phenylbenzimidazole-5-carboxamide;dihydrochloride
CID 119615452

Frequently Asked Questions

What is the IUPAC name of [3-[4-(aminomethyl)triazol-1-yl]pyrrolidin-1-yl]-(2-methyl-1-phenylbenzimidazol-5-yl)methanone?
The IUPAC name of [3-[4-(aminomethyl)triazol-1-yl]pyrrolidin-1-yl]-(2-methyl-1-phenylbenzimidazol-5-yl)methanone (CID 166398435) is [3-[4-(aminomethyl)triazol-1-yl]pyrrolidin-1-yl]-(2-methyl-1-phenylbenzimidazol-5-yl)methanone.
What is the SMILES notation for [3-[4-(aminomethyl)triazol-1-yl]pyrrolidin-1-yl]-(2-methyl-1-phenylbenzimidazol-5-yl)methanone?
The canonical SMILES for [3-[4-(aminomethyl)triazol-1-yl]pyrrolidin-1-yl]-(2-methyl-1-phenylbenzimidazol-5-yl)methanone is Cc1nc2cc(C(=O)N3CCC(n4cc(CN)nn4)C3)ccc2n1-c1ccccc1.
What is the InChIKey of [3-[4-(aminomethyl)triazol-1-yl]pyrrolidin-1-yl]-(2-methyl-1-phenylbenzimidazol-5-yl)methanone?
The InChIKey is HAICFEYSILIKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O/c1-15-24-20-11-16(7-8-21(20)29(15)18-5-3-2-4-6-18)22(30)27-10-9-19(14-27)28-13-17(12-23)25-26-28/h2-8,11,13,19H,9-10,12,14,23H2,1H3.
What are the key properties of [3-[4-(aminomethyl)triazol-1-yl]pyrrolidin-1-yl]-(2-methyl-1-phenylbenzimidazol-5-yl)methanone?
[3-[4-(aminomethyl)triazol-1-yl]pyrrolidin-1-yl]-(2-methyl-1-phenylbenzimidazol-5-yl)methanone has a molecular weight of 401.47 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(aminomethyl)triazol-1-yl]pyrrolidin-1-yl]-(2-methyl-1-phenylbenzimidazol-5-yl)methanone is sourced from PubChem (CID 166398435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).