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

C20H20N4O3 — CID 170539763

IUPACN-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-methoxy-2-methylquinoline-4-carboxamide
SMILESCOc1ccc2c(C(=O)NCC(=O)N3[C@H](C#N)C[C@@H]4C[C@@H]43)cc(C)nc2c1
InChIInChI=1S/C20H20N4O3/c1-11-5-16(15-4-3-14(27-2)8-17(15)23-11)20(26)22-10-19(25)24-13(9-21)6-12-7-18(12)24/h3-5,8,12-13,18H,6-7,10H2,1-2H3,(H,22,26)/t12-,13+,18+/m1/s1
InChIKeyMMFYJDPGMUFLDP-VBHSOAQHSA-N
MW364.41 g/mol
LogP1.79
Rot. Bonds4

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

N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-methoxy-2-methylquinoline-4-carboxamide (PubChem CID 170539763) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-methoxy-2-methylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-methoxy-2-methylquinoline-4-carboxamide
PubChem CID170539763
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC NameN-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-methoxy-2-methylquinoline-4-carboxamide
SMILESCOc1ccc2c(C(=O)NCC(=O)N3[C@H](C#N)C[C@@H]4C[C@@H]43)cc(C)nc2c1
InChIInChI=1S/C20H20N4O3/c1-11-5-16(15-4-3-14(27-2)8-17(15)23-11)20(26)22-10-19(25)24-13(9-21)6-12-7-18(12)24/h3-5,8,12-13,18H,6-7,10H2,1-2H3,(H,22,26)/t12-,13+,18+/m1/s1
InChIKeyMMFYJDPGMUFLDP-VBHSOAQHSA-N
XLogP1.79
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 51.79
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]-7-methoxy-2-methylquinoline-4-carboxamide with MolForge

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Related Compounds

7-chloro-N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 170539787
7-methoxy-2-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide
CID 119071112
N-(2-aminoethyl)-7-methoxy-2-methylquinoline-4-carboxamide
CID 119061251
7-methoxy-2-methyl-N-(4-pyrrolidin-1-ylbutyl)quinoline-4-carboxamide
CID 118780364
7-methoxy-2-methyl-N-[(3-methyloxetan-3-yl)methyl]quinoline-4-carboxamide
CID 119059354
2-[4,7-bis(carboxymethyl)-10-[2-[2-[3-[4-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 176864138
N-[(4-methoxyphenyl)methyl]-2-methylquinoline-4-carboxamide
CID 7959679
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-2-methyl-6-morpholin-4-ylquinoline-4-carboxamide
CID 164532977
N-(cyanomethyl)-2-methylquinoline-4-carboxamide
CID 51890088
[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-(7-methoxy-2-methylquinolin-4-yl)methanone
CID 126438254
N-[2-[(2S)-2-cyano-5,5-difluoropiperidin-1-yl]-2-oxoethyl]-6-(4-methoxyphenyl)quinoline-4-carboxamide
CID 154966246
N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]formamide
CID 176864115

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]-7-methoxy-2-methylquinoline-4-carboxamide?
The IUPAC name of N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-methoxy-2-methylquinoline-4-carboxamide (CID 170539763) is N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-methoxy-2-methylquinoline-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]-7-methoxy-2-methylquinoline-4-carboxamide?
The canonical SMILES for N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-methoxy-2-methylquinoline-4-carboxamide is COc1ccc2c(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]-7-methoxy-2-methylquinoline-4-carboxamide?
The InChIKey is MMFYJDPGMUFLDP-VBHSOAQHSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-11-5-16(15-4-3-14(27-2)8-17(15)23-11)20(26)22-10-19(25)24-13(9-21)6-12-7-18(12)24/h3-5,8,12-13,18H,6-7,10H2,1-2H3,(H,22,26)/t12-,13+,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]-7-methoxy-2-methylquinoline-4-carboxamide?
N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-methoxy-2-methylquinoline-4-carboxamide has a molecular weight of 364.41 g/mol, XLogP of 1.79, 4 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]-7-methoxy-2-methylquinoline-4-carboxamide is sourced from PubChem (CID 170539763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).