N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-2,7-dimethylquinoline-4-carboxamide

C20H20N4O2 — CID 170539826

IUPACN-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-2,7-dimethylquinoline-4-carboxamide
SMILESCc1ccc2c(C(=O)NCC(=O)N3[C@H](C#N)C[C@@H]4C[C@@H]43)cc(C)nc2c1
InChIInChI=1S/C20H20N4O2/c1-11-3-4-15-16(6-12(2)23-17(15)5-11)20(26)22-10-19(25)24-14(9-21)7-13-8-18(13)24/h3-6,13-14,18H,7-8,10H2,1-2H3,(H,22,26)/t13-,14+,18+/m1/s1
InChIKeyVVFMMYRMCBRRAC-GLJUWKHASA-N
MW348.41 g/mol
LogP2.09
Rot. Bonds3

About N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-2,7-dimethylquinoline-4-carboxamide

N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-2,7-dimethylquinoline-4-carboxamide (PubChem CID 170539826) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-2,7-dimethylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-2,7-dimethylquinoline-4-carboxamide
PubChem CID170539826
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC NameN-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-2,7-dimethylquinoline-4-carboxamide
SMILESCc1ccc2c(C(=O)NCC(=O)N3[C@H](C#N)C[C@@H]4C[C@@H]43)cc(C)nc2c1
InChIInChI=1S/C20H20N4O2/c1-11-3-4-15-16(6-12(2)23-17(15)5-11)20(26)22-10-19(25)24-14(9-21)7-13-8-18(13)24/h3-6,13-14,18H,7-8,10H2,1-2H3,(H,22,26)/t13-,14+,18+/m1/s1
InChIKeyVVFMMYRMCBRRAC-GLJUWKHASA-N
XLogP2.09
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-2,7-dimethylquinoline-4-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 N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-2,7-dimethylquinoline-4-carboxamide?
The IUPAC name of N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-2,7-dimethylquinoline-4-carboxamide (CID 170539826) is N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-2,7-dimethylquinoline-4-carboxamide.
What is the SMILES notation for N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-2,7-dimethylquinoline-4-carboxamide?
The canonical SMILES for N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-2,7-dimethylquinoline-4-carboxamide is Cc1ccc2c(C(=O)NCC(=O)N3[C@H](C#N)C[C@@H]4C[C@@H]43)cc(C)nc2c1.
What is the InChIKey of N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-2,7-dimethylquinoline-4-carboxamide?
The InChIKey is VVFMMYRMCBRRAC-GLJUWKHASA-N. The full InChI is InChI=1S/C20H20N4O2/c1-11-3-4-15-16(6-12(2)23-17(15)5-11)20(26)22-10-19(25)24-14(9-21)7-13-8-18(13)24/h3-6,13-14,18H,7-8,10H2,1-2H3,(H,22,26)/t13-,14+,18+/m1/s1.
What are the key properties of N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-2,7-dimethylquinoline-4-carboxamide?
N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-2,7-dimethylquinoline-4-carboxamide has a molecular weight of 348.41 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-2,7-dimethylquinoline-4-carboxamide is sourced from PubChem (CID 170539826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).