(1S,9Z)-5-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1,10,13-trimethyl-5-azabicyclo[10.1.0]tridec-9-ene

C21H38N2 — CID 139423545

IUPAC(1S,9Z)-5-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1,10,13-trimethyl-5-azabicyclo[10.1.0]tridec-9-ene
SMILESC/C1=C/CCCN([C@@H]2CNC(C)(C)C2)CCC[C@@]2(C)C(C)C2C1
InChIInChI=1S/C21H38N2/c1-16-9-6-7-11-23(18-14-20(3,4)22-15-18)12-8-10-21(5)17(2)19(21)13-16/h9,17-19,22H,6-8,10-15H2,1-5H3/b16-9-/t17?,18-,19?,21-/m0/s1
InChIKeyNSYVNFWPVNURCC-WVHHQYHGSA-N
MW318.55 g/mol
LogP4.61
Rot. Bonds1

About (1S,9Z)-5-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1,10,13-trimethyl-5-azabicyclo[10.1.0]tridec-9-ene

(1S,9Z)-5-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1,10,13-trimethyl-5-azabicyclo[10.1.0]tridec-9-ene (PubChem CID 139423545) has the molecular formula C21H38N2 and a molecular weight of 318.55 g/mol. Its IUPAC name is (1S,9Z)-5-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1,10,13-trimethyl-5-azabicyclo[10.1.0]tridec-9-ene.

Molecular Properties

Compound Name(1S,9Z)-5-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1,10,13-trimethyl-5-azabicyclo[10.1.0]tridec-9-ene
PubChem CID139423545
Molecular FormulaC21H38N2
Molecular Weight318.55 g/mol
Exact Mass318.30
IUPAC Name(1S,9Z)-5-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1,10,13-trimethyl-5-azabicyclo[10.1.0]tridec-9-ene
SMILESC/C1=C/CCCN([C@@H]2CNC(C)(C)C2)CCC[C@@]2(C)C(C)C2C1
InChIInChI=1S/C21H38N2/c1-16-9-6-7-11-23(18-14-20(3,4)22-15-18)12-8-10-21(5)17(2)19(21)13-16/h9,17-19,22H,6-8,10-15H2,1-5H3/b16-9-/t17?,18-,19?,21-/m0/s1
InChIKeyNSYVNFWPVNURCC-WVHHQYHGSA-N
XLogP4.61
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.55
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,9Z)-5-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1,10,13-trimethyl-5-azabicyclo[10.1.0]tridec-9-ene 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 (1S,9Z)-5-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1,10,13-trimethyl-5-azabicyclo[10.1.0]tridec-9-ene?
The IUPAC name of (1S,9Z)-5-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1,10,13-trimethyl-5-azabicyclo[10.1.0]tridec-9-ene (CID 139423545) is (1S,9Z)-5-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1,10,13-trimethyl-5-azabicyclo[10.1.0]tridec-9-ene.
What is the SMILES notation for (1S,9Z)-5-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1,10,13-trimethyl-5-azabicyclo[10.1.0]tridec-9-ene?
The canonical SMILES for (1S,9Z)-5-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1,10,13-trimethyl-5-azabicyclo[10.1.0]tridec-9-ene is C/C1=C/CCCN([C@@H]2CNC(C)(C)C2)CCC[C@@]2(C)C(C)C2C1.
What is the InChIKey of (1S,9Z)-5-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1,10,13-trimethyl-5-azabicyclo[10.1.0]tridec-9-ene?
The InChIKey is NSYVNFWPVNURCC-WVHHQYHGSA-N. The full InChI is InChI=1S/C21H38N2/c1-16-9-6-7-11-23(18-14-20(3,4)22-15-18)12-8-10-21(5)17(2)19(21)13-16/h9,17-19,22H,6-8,10-15H2,1-5H3/b16-9-/t17?,18-,19?,21-/m0/s1.
What are the key properties of (1S,9Z)-5-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1,10,13-trimethyl-5-azabicyclo[10.1.0]tridec-9-ene?
(1S,9Z)-5-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1,10,13-trimethyl-5-azabicyclo[10.1.0]tridec-9-ene has a molecular weight of 318.55 g/mol, XLogP of 4.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9Z)-5-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1,10,13-trimethyl-5-azabicyclo[10.1.0]tridec-9-ene is sourced from PubChem (CID 139423545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).