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

C25H31N3 — CID 3077044

IUPAC3-methyl-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline
SMILESCc1cccc(NCCN2c3ccccc3N=C3CCCC3C23CCCC3)c1
InChIInChI=1S/C25H31N3/c1-19-8-6-9-20(18-19)26-16-17-28-24-13-3-2-11-23(24)27-22-12-7-10-21(22)25(28)14-4-5-15-25/h2-3,6,8-9,11,13,18,21,26H,4-5,7,10,12,14-17H2,1H3
InChIKeySWFAMVNGEDXMHN-UHFFFAOYSA-N
MW373.54 g/mol
LogP6.11
Rot. Bonds4

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

3-methyl-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline (PubChem CID 3077044) has the molecular formula C25H31N3 and a molecular weight of 373.54 g/mol. Its IUPAC name is 3-methyl-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline.

Molecular Properties

Compound Name3-methyl-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline
PubChem CID3077044
Molecular FormulaC25H31N3
Molecular Weight373.54 g/mol
Exact Mass373.25
IUPAC Name3-methyl-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline
SMILESCc1cccc(NCCN2c3ccccc3N=C3CCCC3C23CCCC3)c1
InChIInChI=1S/C25H31N3/c1-19-8-6-9-20(18-19)26-16-17-28-24-13-3-2-11-23(24)27-22-12-7-10-21(22)25(28)14-4-5-15-25/h2-3,6,8-9,11,13,18,21,26H,4-5,7,10,12,14-17H2,1H3
InChIKeySWFAMVNGEDXMHN-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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline?
The IUPAC name of 3-methyl-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline (CID 3077044) is 3-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 3-methyl-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline?
The canonical SMILES for 3-methyl-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline is Cc1cccc(NCCN2c3ccccc3N=C3CCCC3C23CCCC3)c1.
What is the InChIKey of 3-methyl-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline?
The InChIKey is SWFAMVNGEDXMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3/c1-19-8-6-9-20(18-19)26-16-17-28-24-13-3-2-11-23(24)27-22-12-7-10-21(22)25(28)14-4-5-15-25/h2-3,6,8-9,11,13,18,21,26H,4-5,7,10,12,14-17H2,1H3.
What are the key properties of 3-methyl-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline?
3-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 3-methyl-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline is sourced from PubChem (CID 3077044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).