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

C24H28N4O2 — CID 3077051

IUPAC3-nitro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline
SMILESO=[N+]([O-])c1cccc(NCCN2c3ccccc3N=C3CCCC3C23CCCC3)c1
InChIInChI=1S/C24H28N4O2/c29-28(30)19-8-5-7-18(17-19)25-15-16-27-23-12-2-1-10-22(23)26-21-11-6-9-20(21)24(27)13-3-4-14-24/h1-2,5,7-8,10,12,17,20,25H,3-4,6,9,11,13-16H2
InChIKeyFRVKESNANJVFRF-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.71
Rot. Bonds5

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

3-nitro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline (PubChem CID 3077051) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 3-nitro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline.

Molecular Properties

Compound Name3-nitro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline
PubChem CID3077051
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name3-nitro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline
SMILESO=[N+]([O-])c1cccc(NCCN2c3ccccc3N=C3CCCC3C23CCCC3)c1
InChIInChI=1S/C24H28N4O2/c29-28(30)19-8-5-7-18(17-19)25-15-16-27-23-12-2-1-10-22(23)26-21-11-6-9-20(21)24(27)13-3-4-14-24/h1-2,5,7-8,10,12,17,20,25H,3-4,6,9,11,13-16H2
InChIKeyFRVKESNANJVFRF-UHFFFAOYSA-N
XLogP5.71
TPSA70.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline?
The IUPAC name of 3-nitro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline (CID 3077051) is 3-nitro-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-nitro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline?
The canonical SMILES for 3-nitro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline is O=[N+]([O-])c1cccc(NCCN2c3ccccc3N=C3CCCC3C23CCCC3)c1.
What is the InChIKey of 3-nitro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline?
The InChIKey is FRVKESNANJVFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c29-28(30)19-8-5-7-18(17-19)25-15-16-27-23-12-2-1-10-22(23)26-21-11-6-9-20(21)24(27)13-3-4-14-24/h1-2,5,7-8,10,12,17,20,25H,3-4,6,9,11,13-16H2.
What are the key properties of 3-nitro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline?
3-nitro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline has a molecular weight of 404.51 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline is sourced from PubChem (CID 3077051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).