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

C24H29N3 — CID 3077042

IUPACN-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline
SMILESc1ccc(NCCN2c3ccccc3N=C3CCCC3C23CCCC3)cc1
InChIInChI=1S/C24H29N3/c1-2-9-19(10-3-1)25-17-18-27-23-14-5-4-12-22(23)26-21-13-8-11-20(21)24(27)15-6-7-16-24/h1-5,9-10,12,14,20,25H,6-8,11,13,15-18H2
InChIKeyCTMSVVLEIXQAOY-UHFFFAOYSA-N
MW359.52 g/mol
LogP5.80
Rot. Bonds4

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

N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline (PubChem CID 3077042) has the molecular formula C24H29N3 and a molecular weight of 359.52 g/mol. Its IUPAC name is N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline.

Molecular Properties

Compound NameN-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline
PubChem CID3077042
Molecular FormulaC24H29N3
Molecular Weight359.52 g/mol
Exact Mass359.24
IUPAC NameN-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline
SMILESc1ccc(NCCN2c3ccccc3N=C3CCCC3C23CCCC3)cc1
InChIInChI=1S/C24H29N3/c1-2-9-19(10-3-1)25-17-18-27-23-14-5-4-12-22(23)26-21-13-8-11-20(21)24(27)15-6-7-16-24/h1-5,9-10,12,14,20,25H,6-8,11,13,15-18H2
InChIKeyCTMSVVLEIXQAOY-UHFFFAOYSA-N
XLogP5.80
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.52
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline?
The IUPAC name of N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline (CID 3077042) is N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline.
What is the SMILES notation for N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline?
The canonical SMILES for N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline is c1ccc(NCCN2c3ccccc3N=C3CCCC3C23CCCC3)cc1.
What is the InChIKey of N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline?
The InChIKey is CTMSVVLEIXQAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3/c1-2-9-19(10-3-1)25-17-18-27-23-14-5-4-12-22(23)26-21-13-8-11-20(21)24(27)15-6-7-16-24/h1-5,9-10,12,14,20,25H,6-8,11,13,15-18H2.
What are the key properties of N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline?
N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline has a molecular weight of 359.52 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline is sourced from PubChem (CID 3077042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).