(5S)-N-cyclobutyl-7-[[4-(dimethylamino)phenyl]methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide

C20H28N4O2 — CID 97396180

IUPAC(5S)-N-cyclobutyl-7-[[4-(dimethylamino)phenyl]methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
SMILESCN(C)c1ccc(CN2CC[C@]3(CC(C(=O)NC4CCC4)=NO3)C2)cc1
InChIInChI=1S/C20H28N4O2/c1-23(2)17-8-6-15(7-9-17)13-24-11-10-20(14-24)12-18(22-26-20)19(25)21-16-4-3-5-16/h6-9,16H,3-5,10-14H2,1-2H3,(H,21,25)/t20-/m0/s1
InChIKeyWIRSDZLVOWBXCG-FQEVSTJZSA-N
MW356.47 g/mol
LogP2.14
Rot. Bonds5

About (5S)-N-cyclobutyl-7-[[4-(dimethylamino)phenyl]methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide

(5S)-N-cyclobutyl-7-[[4-(dimethylamino)phenyl]methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide (PubChem CID 97396180) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is (5S)-N-cyclobutyl-7-[[4-(dimethylamino)phenyl]methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide.

Molecular Properties

Compound Name(5S)-N-cyclobutyl-7-[[4-(dimethylamino)phenyl]methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
PubChem CID97396180
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name(5S)-N-cyclobutyl-7-[[4-(dimethylamino)phenyl]methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
SMILESCN(C)c1ccc(CN2CC[C@]3(CC(C(=O)NC4CCC4)=NO3)C2)cc1
InChIInChI=1S/C20H28N4O2/c1-23(2)17-8-6-15(7-9-17)13-24-11-10-20(14-24)12-18(22-26-20)19(25)21-16-4-3-5-16/h6-9,16H,3-5,10-14H2,1-2H3,(H,21,25)/t20-/m0/s1
InChIKeyWIRSDZLVOWBXCG-FQEVSTJZSA-N
XLogP2.14
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze (5S)-N-cyclobutyl-7-[[4-(dimethylamino)phenyl]methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide 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)-N-cyclobutyl-7-[[4-(dimethylamino)phenyl]methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide?
The IUPAC name of (5S)-N-cyclobutyl-7-[[4-(dimethylamino)phenyl]methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide (CID 97396180) is (5S)-N-cyclobutyl-7-[[4-(dimethylamino)phenyl]methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide.
What is the SMILES notation for (5S)-N-cyclobutyl-7-[[4-(dimethylamino)phenyl]methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide?
The canonical SMILES for (5S)-N-cyclobutyl-7-[[4-(dimethylamino)phenyl]methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide is CN(C)c1ccc(CN2CC[C@]3(CC(C(=O)NC4CCC4)=NO3)C2)cc1.
What is the InChIKey of (5S)-N-cyclobutyl-7-[[4-(dimethylamino)phenyl]methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide?
The InChIKey is WIRSDZLVOWBXCG-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-23(2)17-8-6-15(7-9-17)13-24-11-10-20(14-24)12-18(22-26-20)19(25)21-16-4-3-5-16/h6-9,16H,3-5,10-14H2,1-2H3,(H,21,25)/t20-/m0/s1.
What are the key properties of (5S)-N-cyclobutyl-7-[[4-(dimethylamino)phenyl]methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide?
(5S)-N-cyclobutyl-7-[[4-(dimethylamino)phenyl]methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide has a molecular weight of 356.47 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-cyclobutyl-7-[[4-(dimethylamino)phenyl]methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide is sourced from PubChem (CID 97396180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).