N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-cyclohepta[b]pyrrole-3a-carboxamide

C21H28N4O — CID 167809894

IUPACN-[4-(4,5-dimethylimidazol-1-yl)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-cyclohepta[b]pyrrole-3a-carboxamide
SMILESCc1ncn(-c2ccc(NC(=O)C34CCCCCC3NCC4)cc2)c1C
InChIInChI=1S/C21H28N4O/c1-15-16(2)25(14-23-15)18-9-7-17(8-10-18)24-20(26)21-11-5-3-4-6-19(21)22-13-12-21/h7-10,14,19,22H,3-6,11-13H2,1-2H3,(H,24,26)
InChIKeyIGOPQVRYFVRTCD-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.74
Rot. Bonds3

About N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-cyclohepta[b]pyrrole-3a-carboxamide

N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-cyclohepta[b]pyrrole-3a-carboxamide (PubChem CID 167809894) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-cyclohepta[b]pyrrole-3a-carboxamide.

Molecular Properties

Compound NameN-[4-(4,5-dimethylimidazol-1-yl)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-cyclohepta[b]pyrrole-3a-carboxamide
PubChem CID167809894
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC NameN-[4-(4,5-dimethylimidazol-1-yl)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-cyclohepta[b]pyrrole-3a-carboxamide
SMILESCc1ncn(-c2ccc(NC(=O)C34CCCCCC3NCC4)cc2)c1C
InChIInChI=1S/C21H28N4O/c1-15-16(2)25(14-23-15)18-9-7-17(8-10-18)24-20(26)21-11-5-3-4-6-19(21)22-13-12-21/h7-10,14,19,22H,3-6,11-13H2,1-2H3,(H,24,26)
InChIKeyIGOPQVRYFVRTCD-UHFFFAOYSA-N
XLogP3.74
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-cyclohepta[b]pyrrole-3a-carboxamide with MolForge

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Related Compounds

1-cyano-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]cyclopropane-1-carboxamide
CID 167980158
2-amino-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]bicyclo[3.1.0]hexane-1-carboxamide
CID 167873075
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1,1-dioxothiazinane-6-carboxamide
CID 166259664
cis-(1S,2S)-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1-fluoro-2-phenylcyclopropane-1-carboxamide
CID 166350083
1-amino-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-methoxycyclobutane-1-carboxamide
CID 167848155
1-amino-3-(difluoromethyl)-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]cyclobutane-1-carboxamide
CID 166299186
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-2-methyl-1H-pyrrole-3-carboxamide
CID 166215842
2-cyclopropyl-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-2-hydroxyacetamide
CID 166244572
(3S)-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]morpholine-3-carboxamide
CID 166299163
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1-methylsulfonylpiperidine-2-carboxamide
CID 166215680
(3aS,6aR)-N-(4-chloro-1-propan-2-ylpyrazol-3-yl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-3a-carboxamide
CID 138056694
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decane-8-carboxamide
CID 166285379

Frequently Asked Questions

What is the IUPAC name of N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-cyclohepta[b]pyrrole-3a-carboxamide?
The IUPAC name of N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-cyclohepta[b]pyrrole-3a-carboxamide (CID 167809894) is N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-cyclohepta[b]pyrrole-3a-carboxamide.
What is the SMILES notation for N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-cyclohepta[b]pyrrole-3a-carboxamide?
The canonical SMILES for N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-cyclohepta[b]pyrrole-3a-carboxamide is Cc1ncn(-c2ccc(NC(=O)C34CCCCCC3NCC4)cc2)c1C.
What is the InChIKey of N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-cyclohepta[b]pyrrole-3a-carboxamide?
The InChIKey is IGOPQVRYFVRTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-15-16(2)25(14-23-15)18-9-7-17(8-10-18)24-20(26)21-11-5-3-4-6-19(21)22-13-12-21/h7-10,14,19,22H,3-6,11-13H2,1-2H3,(H,24,26).
What are the key properties of N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-cyclohepta[b]pyrrole-3a-carboxamide?
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-cyclohepta[b]pyrrole-3a-carboxamide has a molecular weight of 352.48 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-cyclohepta[b]pyrrole-3a-carboxamide is sourced from PubChem (CID 167809894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).