4-(2-methyl-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl)-N-(4-methylpent-2-ynyl)benzimidazole-1-carboxamide

C23H31N5O — CID 156708090

IUPAC4-(2-methyl-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl)-N-(4-methylpent-2-ynyl)benzimidazole-1-carboxamide
SMILESCC(C)C#CCNC(=O)n1cnc2c(N3CCC4CN(C)CC4CC3)cccc21
InChIInChI=1S/C23H31N5O/c1-17(2)6-5-11-24-23(29)28-16-25-22-20(7-4-8-21(22)28)27-12-9-18-14-26(3)15-19(18)10-13-27/h4,7-8,16-19H,9-15H2,1-3H3,(H,24,29)
InChIKeyZXMVPFRPSWAARX-UHFFFAOYSA-N
MW393.54 g/mol
LogP3.03
Rot. Bonds2

About 4-(2-methyl-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl)-N-(4-methylpent-2-ynyl)benzimidazole-1-carboxamide

4-(2-methyl-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl)-N-(4-methylpent-2-ynyl)benzimidazole-1-carboxamide (PubChem CID 156708090) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is 4-(2-methyl-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl)-N-(4-methylpent-2-ynyl)benzimidazole-1-carboxamide.

Molecular Properties

Compound Name4-(2-methyl-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl)-N-(4-methylpent-2-ynyl)benzimidazole-1-carboxamide
PubChem CID156708090
Molecular FormulaC23H31N5O
Molecular Weight393.54 g/mol
Exact Mass393.25
IUPAC Name4-(2-methyl-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl)-N-(4-methylpent-2-ynyl)benzimidazole-1-carboxamide
SMILESCC(C)C#CCNC(=O)n1cnc2c(N3CCC4CN(C)CC4CC3)cccc21
InChIInChI=1S/C23H31N5O/c1-17(2)6-5-11-24-23(29)28-16-25-22-20(7-4-8-21(22)28)27-12-9-18-14-26(3)15-19(18)10-13-27/h4,7-8,16-19H,9-15H2,1-3H3,(H,24,29)
InChIKeyZXMVPFRPSWAARX-UHFFFAOYSA-N
XLogP3.03
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(2-methyl-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl)-N-(4-methylpent-2-ynyl)benzimidazole-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)benzimidazole-1-carboxamide
CID 156708014
4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(3-phenylpropyl)benzimidazole-1-carboxamide
CID 166046436
4-(1-methylpyrrolidin-3-yl)-N-(3-phenylpropyl)benzimidazole-1-carboxamide
CID 156708196
4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3-phenylpropyl)benzimidazole-1-carboxamide
CID 156708073
2-chloro-N-(3-methylbutyl)-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide
CID 175826593
N-(2-methylpropyl)-4-quinolin-8-ylpiperazine-1-carboxamide
CID 113104125
4-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-2-(3-methylbutyl)benzimidazole-1-carboxamide
CID 175826611
1-(1-methylpiperidin-3-yl)benzimidazole-4-carboxylic acid
CID 115543201
3-[4-(4-hydroxypiperidin-1-yl)benzimidazol-1-yl]piperidine-2,6-dione
CID 176963181
2-(3-methylbutyl)-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide
CID 175826613
2-(3-cyclopropylprop-2-ynyl)-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide
CID 175826462
(1R,6R)-N-benzyl-3-methyl-3,7-diazabicyclo[4.2.0]octane-7-carboxamide
CID 155901269

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl)-N-(4-methylpent-2-ynyl)benzimidazole-1-carboxamide?
The IUPAC name of 4-(2-methyl-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl)-N-(4-methylpent-2-ynyl)benzimidazole-1-carboxamide (CID 156708090) is 4-(2-methyl-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl)-N-(4-methylpent-2-ynyl)benzimidazole-1-carboxamide.
What is the SMILES notation for 4-(2-methyl-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl)-N-(4-methylpent-2-ynyl)benzimidazole-1-carboxamide?
The canonical SMILES for 4-(2-methyl-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl)-N-(4-methylpent-2-ynyl)benzimidazole-1-carboxamide is CC(C)C#CCNC(=O)n1cnc2c(N3CCC4CN(C)CC4CC3)cccc21.
What is the InChIKey of 4-(2-methyl-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl)-N-(4-methylpent-2-ynyl)benzimidazole-1-carboxamide?
The InChIKey is ZXMVPFRPSWAARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O/c1-17(2)6-5-11-24-23(29)28-16-25-22-20(7-4-8-21(22)28)27-12-9-18-14-26(3)15-19(18)10-13-27/h4,7-8,16-19H,9-15H2,1-3H3,(H,24,29).
What are the key properties of 4-(2-methyl-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl)-N-(4-methylpent-2-ynyl)benzimidazole-1-carboxamide?
4-(2-methyl-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl)-N-(4-methylpent-2-ynyl)benzimidazole-1-carboxamide has a molecular weight of 393.54 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl)-N-(4-methylpent-2-ynyl)benzimidazole-1-carboxamide is sourced from PubChem (CID 156708090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).