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

C24H29N3 — CID 3077682

IUPAC2-methyl-N-(spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylmethyl)aniline
SMILESCc1ccccc1NCN1c2ccccc2N=C2CCCC2C12CCCC2
InChIInChI=1S/C24H29N3/c1-18-9-2-3-11-20(18)25-17-27-23-14-5-4-12-22(23)26-21-13-8-10-19(21)24(27)15-6-7-16-24/h2-5,9,11-12,14,19,25H,6-8,10,13,15-17H2,1H3
InChIKeySLBJCCDWMVKION-UHFFFAOYSA-N
MW359.52 g/mol
LogP6.07
Rot. Bonds3

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

2-methyl-N-(spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylmethyl)aniline (PubChem CID 3077682) has the molecular formula C24H29N3 and a molecular weight of 359.52 g/mol. Its IUPAC name is 2-methyl-N-(spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylmethyl)aniline.

Molecular Properties

Compound Name2-methyl-N-(spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylmethyl)aniline
PubChem CID3077682
Molecular FormulaC24H29N3
Molecular Weight359.52 g/mol
Exact Mass359.24
IUPAC Name2-methyl-N-(spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylmethyl)aniline
SMILESCc1ccccc1NCN1c2ccccc2N=C2CCCC2C12CCCC2
InChIInChI=1S/C24H29N3/c1-18-9-2-3-11-20(18)25-17-27-23-14-5-4-12-22(23)26-21-13-8-10-19(21)24(27)15-6-7-16-24/h2-5,9,11-12,14,19,25H,6-8,10,13,15-17H2,1H3
InChIKeySLBJCCDWMVKION-UHFFFAOYSA-N
XLogP6.07
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.52
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylmethyl)aniline?
The IUPAC name of 2-methyl-N-(spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylmethyl)aniline (CID 3077682) is 2-methyl-N-(spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylmethyl)aniline.
What is the SMILES notation for 2-methyl-N-(spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylmethyl)aniline?
The canonical SMILES for 2-methyl-N-(spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylmethyl)aniline is Cc1ccccc1NCN1c2ccccc2N=C2CCCC2C12CCCC2.
What is the InChIKey of 2-methyl-N-(spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylmethyl)aniline?
The InChIKey is SLBJCCDWMVKION-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3/c1-18-9-2-3-11-20(18)25-17-27-23-14-5-4-12-22(23)26-21-13-8-10-19(21)24(27)15-6-7-16-24/h2-5,9,11-12,14,19,25H,6-8,10,13,15-17H2,1H3.
What are the key properties of 2-methyl-N-(spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylmethyl)aniline?
2-methyl-N-(spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylmethyl)aniline has a molecular weight of 359.52 g/mol, XLogP of 6.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylmethyl)aniline is sourced from PubChem (CID 3077682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).