ethyl 1-[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]piperidine-3-carboxylate

C24H31N3O3 — CID 46273781

IUPACethyl 1-[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2nc(-c3ccc(C)cc3)n3c2CCCCC3)C1
InChIInChI=1S/C24H31N3O3/c1-3-30-24(29)19-8-7-14-26(16-19)23(28)21-20-9-5-4-6-15-27(20)22(25-21)18-12-10-17(2)11-13-18/h10-13,19H,3-9,14-16H2,1-2H3
InChIKeySNORTBQFIWIDMP-UHFFFAOYSA-N
MW409.53 g/mol
LogP4.00
Rot. Bonds4

About ethyl 1-[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]piperidine-3-carboxylate

ethyl 1-[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]piperidine-3-carboxylate (PubChem CID 46273781) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is ethyl 1-[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]piperidine-3-carboxylate
PubChem CID46273781
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Nameethyl 1-[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2nc(-c3ccc(C)cc3)n3c2CCCCC3)C1
InChIInChI=1S/C24H31N3O3/c1-3-30-24(29)19-8-7-14-26(16-19)23(28)21-20-9-5-4-6-15-27(20)22(25-21)18-12-10-17(2)11-13-18/h10-13,19H,3-9,14-16H2,1-2H3
InChIKeySNORTBQFIWIDMP-UHFFFAOYSA-N
XLogP4.00
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]piperidine-3-carboxylate 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 ethyl 1-[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]piperidine-3-carboxylate (CID 46273781) is ethyl 1-[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2nc(-c3ccc(C)cc3)n3c2CCCCC3)C1.
What is the InChIKey of ethyl 1-[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]piperidine-3-carboxylate?
The InChIKey is SNORTBQFIWIDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-3-30-24(29)19-8-7-14-26(16-19)23(28)21-20-9-5-4-6-15-27(20)22(25-21)18-12-10-17(2)11-13-18/h10-13,19H,3-9,14-16H2,1-2H3.
What are the key properties of ethyl 1-[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]piperidine-3-carboxylate?
ethyl 1-[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]piperidine-3-carboxylate has a molecular weight of 409.53 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 46273781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).