N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-propan-2-yloxyquinoline-4-carboxamide

C21H22N4O3 — CID 170539748

IUPACN-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-propan-2-yloxyquinoline-4-carboxamide
SMILESCC(C)Oc1ccc2nccc(C(=O)NCC(=O)N3[C@H](C#N)C[C@@H]4C[C@@H]43)c2c1
InChIInChI=1S/C21H22N4O3/c1-12(2)28-15-3-4-18-17(9-15)16(5-6-23-18)21(27)24-11-20(26)25-14(10-22)7-13-8-19(13)25/h3-6,9,12-14,19H,7-8,11H2,1-2H3,(H,24,27)/t13-,14+,19+/m1/s1
InChIKeyIVCLVITZQPGUQU-TYILLQQXSA-N
MW378.43 g/mol
LogP2.26
Rot. Bonds5

About N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-propan-2-yloxyquinoline-4-carboxamide

N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-propan-2-yloxyquinoline-4-carboxamide (PubChem CID 170539748) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-propan-2-yloxyquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-propan-2-yloxyquinoline-4-carboxamide
PubChem CID170539748
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC NameN-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-propan-2-yloxyquinoline-4-carboxamide
SMILESCC(C)Oc1ccc2nccc(C(=O)NCC(=O)N3[C@H](C#N)C[C@@H]4C[C@@H]43)c2c1
InChIInChI=1S/C21H22N4O3/c1-12(2)28-15-3-4-18-17(9-15)16(5-6-23-18)21(27)24-11-20(26)25-14(10-22)7-13-8-19(13)25/h3-6,9,12-14,19H,7-8,11H2,1-2H3,(H,24,27)/t13-,14+,19+/m1/s1
InChIKeyIVCLVITZQPGUQU-TYILLQQXSA-N
XLogP2.26
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-propan-2-yloxyquinoline-4-carboxamide with MolForge

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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]-6-propan-2-yloxyquinoline-4-carboxamide?
The IUPAC name of N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-propan-2-yloxyquinoline-4-carboxamide (CID 170539748) is N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-propan-2-yloxyquinoline-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]-6-propan-2-yloxyquinoline-4-carboxamide?
The canonical SMILES for N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-propan-2-yloxyquinoline-4-carboxamide is CC(C)Oc1ccc2nccc(C(=O)NCC(=O)N3[C@H](C#N)C[C@@H]4C[C@@H]43)c2c1.
What is the InChIKey of N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-propan-2-yloxyquinoline-4-carboxamide?
The InChIKey is IVCLVITZQPGUQU-TYILLQQXSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-12(2)28-15-3-4-18-17(9-15)16(5-6-23-18)21(27)24-11-20(26)25-14(10-22)7-13-8-19(13)25/h3-6,9,12-14,19H,7-8,11H2,1-2H3,(H,24,27)/t13-,14+,19+/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]-6-propan-2-yloxyquinoline-4-carboxamide?
N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-propan-2-yloxyquinoline-4-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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]-6-propan-2-yloxyquinoline-4-carboxamide is sourced from PubChem (CID 170539748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).