4-methyl-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline

C25H31N3 — CID 3077045

IUPAC4-methyl-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline
SMILESCc1ccc(NCCN2c3ccccc3N=C3CCCC3C23CCCC3)cc1
InChIInChI=1S/C25H31N3/c1-19-11-13-20(14-12-19)26-17-18-28-24-10-3-2-8-23(24)27-22-9-6-7-21(22)25(28)15-4-5-16-25/h2-3,8,10-14,21,26H,4-7,9,15-18H2,1H3
InChIKeyJBPPOPTZKRNWMB-UHFFFAOYSA-N
MW373.54 g/mol
LogP6.11
Rot. Bonds4

About 4-methyl-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline

4-methyl-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline (PubChem CID 3077045) has the molecular formula C25H31N3 and a molecular weight of 373.54 g/mol. Its IUPAC name is 4-methyl-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline.

Molecular Properties

Compound Name4-methyl-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline
PubChem CID3077045
Molecular FormulaC25H31N3
Molecular Weight373.54 g/mol
Exact Mass373.25
IUPAC Name4-methyl-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline
SMILESCc1ccc(NCCN2c3ccccc3N=C3CCCC3C23CCCC3)cc1
InChIInChI=1S/C25H31N3/c1-19-11-13-20(14-12-19)26-17-18-28-24-10-3-2-8-23(24)27-22-9-6-7-21(22)25(28)15-4-5-16-25/h2-3,8,10-14,21,26H,4-7,9,15-18H2,1H3
InChIKeyJBPPOPTZKRNWMB-UHFFFAOYSA-N
XLogP6.11
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.54
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-methyl-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline 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 4-methyl-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline?
The IUPAC name of 4-methyl-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline (CID 3077045) is 4-methyl-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline.
What is the SMILES notation for 4-methyl-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline?
The canonical SMILES for 4-methyl-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline is Cc1ccc(NCCN2c3ccccc3N=C3CCCC3C23CCCC3)cc1.
What is the InChIKey of 4-methyl-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline?
The InChIKey is JBPPOPTZKRNWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3/c1-19-11-13-20(14-12-19)26-17-18-28-24-10-3-2-8-23(24)27-22-9-6-7-21(22)25(28)15-4-5-16-25/h2-3,8,10-14,21,26H,4-7,9,15-18H2,1H3.
What are the key properties of 4-methyl-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline?
4-methyl-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline has a molecular weight of 373.54 g/mol, XLogP of 6.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline is sourced from PubChem (CID 3077045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).