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

C27H35N3 — CID 3077057

IUPAC4-propan-2-yl-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline
SMILESCC(C)c1ccc(NCCN2c3ccccc3N=C3CCCC3C23CCCC3)cc1
InChIInChI=1S/C27H35N3/c1-20(2)21-12-14-22(15-13-21)28-18-19-30-26-11-4-3-9-25(26)29-24-10-7-8-23(24)27(30)16-5-6-17-27/h3-4,9,11-15,20,23,28H,5-8,10,16-19H2,1-2H3
InChIKeyTWLAUSWJNPQYEY-UHFFFAOYSA-N
MW401.60 g/mol
LogP6.93
Rot. Bonds5

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

4-propan-2-yl-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline (PubChem CID 3077057) has the molecular formula C27H35N3 and a molecular weight of 401.60 g/mol. Its IUPAC name is 4-propan-2-yl-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline.

Molecular Properties

Compound Name4-propan-2-yl-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline
PubChem CID3077057
Molecular FormulaC27H35N3
Molecular Weight401.60 g/mol
Exact Mass401.28
IUPAC Name4-propan-2-yl-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline
SMILESCC(C)c1ccc(NCCN2c3ccccc3N=C3CCCC3C23CCCC3)cc1
InChIInChI=1S/C27H35N3/c1-20(2)21-12-14-22(15-13-21)28-18-19-30-26-11-4-3-9-25(26)29-24-10-7-8-23(24)27(30)16-5-6-17-27/h3-4,9,11-15,20,23,28H,5-8,10,16-19H2,1-2H3
InChIKeyTWLAUSWJNPQYEY-UHFFFAOYSA-N
XLogP6.93
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.60
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-propan-2-yl-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-propan-2-yl-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline?
The IUPAC name of 4-propan-2-yl-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline (CID 3077057) is 4-propan-2-yl-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-propan-2-yl-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline?
The canonical SMILES for 4-propan-2-yl-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline is CC(C)c1ccc(NCCN2c3ccccc3N=C3CCCC3C23CCCC3)cc1.
What is the InChIKey of 4-propan-2-yl-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline?
The InChIKey is TWLAUSWJNPQYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3/c1-20(2)21-12-14-22(15-13-21)28-18-19-30-26-11-4-3-9-25(26)29-24-10-7-8-23(24)27(30)16-5-6-17-27/h3-4,9,11-15,20,23,28H,5-8,10,16-19H2,1-2H3.
What are the key properties of 4-propan-2-yl-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline?
4-propan-2-yl-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline has a molecular weight of 401.60 g/mol, XLogP of 6.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline is sourced from PubChem (CID 3077057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).