(5S)-6-(4-nitrophenyl)-4-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclopentane]

C20H19N3O2 — CID 12005612

IUPAC(5S)-6-(4-nitrophenyl)-4-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclopentane]
SMILESO=[N+]([O-])c1ccc(C2[C@H]3C(c4ccccc4)=NC4(CCCC4)N23)cc1
InChIInChI=1S/C20H19N3O2/c24-23(25)16-10-8-15(9-11-16)18-19-17(14-6-2-1-3-7-14)21-20(22(18)19)12-4-5-13-20/h1-3,6-11,18-19H,4-5,12-13H2/t18?,19-,22?/m1/s1
InChIKeySLIMGDFBHBKUFV-GSVIPDFHSA-N
MW333.39 g/mol
LogP4.09
Rot. Bonds3

About (5S)-6-(4-nitrophenyl)-4-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclopentane]

(5S)-6-(4-nitrophenyl)-4-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclopentane] (PubChem CID 12005612) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is (5S)-6-(4-nitrophenyl)-4-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclopentane].

Molecular Properties

Compound Name(5S)-6-(4-nitrophenyl)-4-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclopentane]
PubChem CID12005612
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name(5S)-6-(4-nitrophenyl)-4-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclopentane]
SMILESO=[N+]([O-])c1ccc(C2[C@H]3C(c4ccccc4)=NC4(CCCC4)N23)cc1
InChIInChI=1S/C20H19N3O2/c24-23(25)16-10-8-15(9-11-16)18-19-17(14-6-2-1-3-7-14)21-20(22(18)19)12-4-5-13-20/h1-3,6-11,18-19H,4-5,12-13H2/t18?,19-,22?/m1/s1
InChIKeySLIMGDFBHBKUFV-GSVIPDFHSA-N
XLogP4.09
TPSA58.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5S)-6-(4-nitrophenyl)-4-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclopentane] 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 (5S)-6-(4-nitrophenyl)-4-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclopentane]?
The IUPAC name of (5S)-6-(4-nitrophenyl)-4-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclopentane] (CID 12005612) is (5S)-6-(4-nitrophenyl)-4-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclopentane].
What is the SMILES notation for (5S)-6-(4-nitrophenyl)-4-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclopentane]?
The canonical SMILES for (5S)-6-(4-nitrophenyl)-4-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclopentane] is O=[N+]([O-])c1ccc(C2[C@H]3C(c4ccccc4)=NC4(CCCC4)N23)cc1.
What is the InChIKey of (5S)-6-(4-nitrophenyl)-4-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclopentane]?
The InChIKey is SLIMGDFBHBKUFV-GSVIPDFHSA-N. The full InChI is InChI=1S/C20H19N3O2/c24-23(25)16-10-8-15(9-11-16)18-19-17(14-6-2-1-3-7-14)21-20(22(18)19)12-4-5-13-20/h1-3,6-11,18-19H,4-5,12-13H2/t18?,19-,22?/m1/s1.
What are the key properties of (5S)-6-(4-nitrophenyl)-4-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclopentane]?
(5S)-6-(4-nitrophenyl)-4-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclopentane] has a molecular weight of 333.39 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-(4-nitrophenyl)-4-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclopentane] is sourced from PubChem (CID 12005612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).