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

C22H22N4O3 — CID 170539782

IUPACN-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(cyclopropylmethoxy)quinoline-4-carboxamide
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)CNC(=O)c1ccnc2ccc(OCC3CC3)cc12
InChIInChI=1S/C22H22N4O3/c23-10-15-7-14-8-20(14)26(15)21(27)11-25-22(28)17-5-6-24-19-4-3-16(9-18(17)19)29-12-13-1-2-13/h3-6,9,13-15,20H,1-2,7-8,11-12H2,(H,25,28)/t14-,15+,20+/m1/s1
InChIKeySSUODFNRJMTTBE-SIFCLUCFSA-N
MW390.44 g/mol
LogP2.27
Rot. Bonds6

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

N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(cyclopropylmethoxy)quinoline-4-carboxamide (PubChem CID 170539782) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(cyclopropylmethoxy)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(cyclopropylmethoxy)quinoline-4-carboxamide
PubChem CID170539782
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC NameN-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(cyclopropylmethoxy)quinoline-4-carboxamide
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)CNC(=O)c1ccnc2ccc(OCC3CC3)cc12
InChIInChI=1S/C22H22N4O3/c23-10-15-7-14-8-20(14)26(15)21(27)11-25-22(28)17-5-6-24-19-4-3-16(9-18(17)19)29-12-13-1-2-13/h3-6,9,13-15,20H,1-2,7-8,11-12H2,(H,25,28)/t14-,15+,20+/m1/s1
InChIKeySSUODFNRJMTTBE-SIFCLUCFSA-N
XLogP2.27
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.27
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-(cyclopropylmethoxy)quinoline-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-(cyclopropylmethoxy)quinoline-4-carboxamide?
The IUPAC name of N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(cyclopropylmethoxy)quinoline-4-carboxamide (CID 170539782) is N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(cyclopropylmethoxy)quinoline-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-(cyclopropylmethoxy)quinoline-4-carboxamide?
The canonical SMILES for N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(cyclopropylmethoxy)quinoline-4-carboxamide is N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)CNC(=O)c1ccnc2ccc(OCC3CC3)cc12.
What is the InChIKey of N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(cyclopropylmethoxy)quinoline-4-carboxamide?
The InChIKey is SSUODFNRJMTTBE-SIFCLUCFSA-N. The full InChI is InChI=1S/C22H22N4O3/c23-10-15-7-14-8-20(14)26(15)21(27)11-25-22(28)17-5-6-24-19-4-3-16(9-18(17)19)29-12-13-1-2-13/h3-6,9,13-15,20H,1-2,7-8,11-12H2,(H,25,28)/t14-,15+,20+/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-(cyclopropylmethoxy)quinoline-4-carboxamide?
N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(cyclopropylmethoxy)quinoline-4-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 2.27, 6 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-(cyclopropylmethoxy)quinoline-4-carboxamide is sourced from PubChem (CID 170539782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).