1'-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]spiro[cyclopentane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one

C25H31N5O — CID 71528756

IUPAC1'-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]spiro[cyclopentane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
SMILESCC(C)CCn1c(CN2C(=O)C3(CCCC3)c3ccncc32)nc2cc(CN)ccc21
InChIInChI=1S/C25H31N5O/c1-17(2)8-12-29-21-6-5-18(14-26)13-20(21)28-23(29)16-30-22-15-27-11-7-19(22)25(24(30)31)9-3-4-10-25/h5-7,11,13,15,17H,3-4,8-10,12,14,16,26H2,1-2H3
InChIKeyWTHUYZHBOIESBP-UHFFFAOYSA-N
MW417.56 g/mol
LogP4.29
Rot. Bonds6

About 1'-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]spiro[cyclopentane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one

1'-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]spiro[cyclopentane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one (PubChem CID 71528756) has the molecular formula C25H31N5O and a molecular weight of 417.56 g/mol. Its IUPAC name is 1'-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]spiro[cyclopentane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one.

Molecular Properties

Compound Name1'-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]spiro[cyclopentane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
PubChem CID71528756
Molecular FormulaC25H31N5O
Molecular Weight417.56 g/mol
Exact Mass417.25
IUPAC Name1'-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]spiro[cyclopentane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
SMILESCC(C)CCn1c(CN2C(=O)C3(CCCC3)c3ccncc32)nc2cc(CN)ccc21
InChIInChI=1S/C25H31N5O/c1-17(2)8-12-29-21-6-5-18(14-26)13-20(21)28-23(29)16-30-22-15-27-11-7-19(22)25(24(30)31)9-3-4-10-25/h5-7,11,13,15,17H,3-4,8-10,12,14,16,26H2,1-2H3
InChIKeyWTHUYZHBOIESBP-UHFFFAOYSA-N
XLogP4.29
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]spiro[cyclopentane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one?
The IUPAC name of 1'-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]spiro[cyclopentane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one (CID 71528756) is 1'-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]spiro[cyclopentane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one.
What is the SMILES notation for 1'-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]spiro[cyclopentane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one?
The canonical SMILES for 1'-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]spiro[cyclopentane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one is CC(C)CCn1c(CN2C(=O)C3(CCCC3)c3ccncc32)nc2cc(CN)ccc21.
What is the InChIKey of 1'-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]spiro[cyclopentane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one?
The InChIKey is WTHUYZHBOIESBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O/c1-17(2)8-12-29-21-6-5-18(14-26)13-20(21)28-23(29)16-30-22-15-27-11-7-19(22)25(24(30)31)9-3-4-10-25/h5-7,11,13,15,17H,3-4,8-10,12,14,16,26H2,1-2H3.
What are the key properties of 1'-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]spiro[cyclopentane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one?
1'-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]spiro[cyclopentane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one has a molecular weight of 417.56 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]spiro[cyclopentane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one is sourced from PubChem (CID 71528756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).