(3aR,6aR)-2-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide

C17H24N4O2 — CID 136587347

IUPAC(3aR,6aR)-2-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
SMILESNC(=O)[C@]12CCC[C@H]1CN(C(=O)c1cnc3n1CCCCC3)C2
InChIInChI=1S/C17H24N4O2/c18-16(23)17-7-4-5-12(17)10-20(11-17)15(22)13-9-19-14-6-2-1-3-8-21(13)14/h9,12H,1-8,10-11H2,(H2,18,23)/t12-,17-/m0/s1
InChIKeyGQQMRQAISDQHJQ-SJCJKPOMSA-N
MW316.41 g/mol
LogP1.34
Rot. Bonds2

About (3aR,6aR)-2-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide

(3aR,6aR)-2-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide (PubChem CID 136587347) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is (3aR,6aR)-2-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide.

Molecular Properties

Compound Name(3aR,6aR)-2-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
PubChem CID136587347
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Name(3aR,6aR)-2-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
SMILESNC(=O)[C@]12CCC[C@H]1CN(C(=O)c1cnc3n1CCCCC3)C2
InChIInChI=1S/C17H24N4O2/c18-16(23)17-7-4-5-12(17)10-20(11-17)15(22)13-9-19-14-6-2-1-3-8-21(13)14/h9,12H,1-8,10-11H2,(H2,18,23)/t12-,17-/m0/s1
InChIKeyGQQMRQAISDQHJQ-SJCJKPOMSA-N
XLogP1.34
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,6aR)-2-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-2-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide?
The IUPAC name of (3aR,6aR)-2-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide (CID 136587347) is (3aR,6aR)-2-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide.
What is the SMILES notation for (3aR,6aR)-2-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide?
The canonical SMILES for (3aR,6aR)-2-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide is NC(=O)[C@]12CCC[C@H]1CN(C(=O)c1cnc3n1CCCCC3)C2.
What is the InChIKey of (3aR,6aR)-2-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide?
The InChIKey is GQQMRQAISDQHJQ-SJCJKPOMSA-N. The full InChI is InChI=1S/C17H24N4O2/c18-16(23)17-7-4-5-12(17)10-20(11-17)15(22)13-9-19-14-6-2-1-3-8-21(13)14/h9,12H,1-8,10-11H2,(H2,18,23)/t12-,17-/m0/s1.
What are the key properties of (3aR,6aR)-2-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide?
(3aR,6aR)-2-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide has a molecular weight of 316.41 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide is sourced from PubChem (CID 136587347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).