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

C18H15ClN4O2 — CID 170539787

IUPAC7-chloro-N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]quinoline-4-carboxamide
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)CNC(=O)c1ccnc2cc(Cl)ccc12
InChIInChI=1S/C18H15ClN4O2/c19-11-1-2-13-14(3-4-21-15(13)7-11)18(25)22-9-17(24)23-12(8-20)5-10-6-16(10)23/h1-4,7,10,12,16H,5-6,9H2,(H,22,25)/t10-,12+,16+/m1/s1
InChIKeyLRUGTXJQANNTHP-XAGWURHQSA-N
MW354.80 g/mol
LogP2.13
Rot. Bonds3

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

7-chloro-N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]quinoline-4-carboxamide (PubChem CID 170539787) has the molecular formula C18H15ClN4O2 and a molecular weight of 354.80 g/mol. Its IUPAC name is 7-chloro-N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]quinoline-4-carboxamide
PubChem CID170539787
Molecular FormulaC18H15ClN4O2
Molecular Weight354.80 g/mol
Exact Mass354.09
IUPAC Name7-chloro-N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]quinoline-4-carboxamide
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)CNC(=O)c1ccnc2cc(Cl)ccc12
InChIInChI=1S/C18H15ClN4O2/c19-11-1-2-13-14(3-4-21-15(13)7-11)18(25)22-9-17(24)23-12(8-20)5-10-6-16(10)23/h1-4,7,10,12,16H,5-6,9H2,(H,22,25)/t10-,12+,16+/m1/s1
InChIKeyLRUGTXJQANNTHP-XAGWURHQSA-N
XLogP2.13
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.80
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-chloro-N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]quinoline-4-carboxamide with MolForge

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Related Compounds

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
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
2-[4-(carboxymethyl)-7-[2-[4-[[3-[[4-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]azetidin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid
CID 176548952
N-[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide
CID 148820534
6-[(1S)-1-(5-chloro-2-pyridinyl)ethyl]-N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 170633210
7-chloro-N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-morpholin-4-ylquinoline-4-carboxamide
CID 167118380
N-(2-oxo-2-pyrrolidin-1-ylethyl)-7-propan-2-ylquinoline-4-carboxamide
CID 169159704
N-[2-(2-iodo-3,4,5-trimethylpyrrolidin-1-yl)-2-oxoethyl]-7-methylquinoline-4-carboxamide
CID 170378960
N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-6-morpholin-4-ylquinoline-4-carboxamide
CID 170151832
N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]formamide
CID 176864115
8-chloro-N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide
CID 78145350
6-(5-azaspiro[2.3]hexan-5-yl)-N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]quinoline-4-carboxamide
CID 167118519

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]quinoline-4-carboxamide?
The IUPAC name of 7-chloro-N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]quinoline-4-carboxamide (CID 170539787) is 7-chloro-N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]quinoline-4-carboxamide.
What is the SMILES notation for 7-chloro-N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]quinoline-4-carboxamide?
The canonical SMILES for 7-chloro-N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]quinoline-4-carboxamide is N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)CNC(=O)c1ccnc2cc(Cl)ccc12.
What is the InChIKey of 7-chloro-N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]quinoline-4-carboxamide?
The InChIKey is LRUGTXJQANNTHP-XAGWURHQSA-N. The full InChI is InChI=1S/C18H15ClN4O2/c19-11-1-2-13-14(3-4-21-15(13)7-11)18(25)22-9-17(24)23-12(8-20)5-10-6-16(10)23/h1-4,7,10,12,16H,5-6,9H2,(H,22,25)/t10-,12+,16+/m1/s1.
What are the key properties of 7-chloro-N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]quinoline-4-carboxamide?
7-chloro-N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]quinoline-4-carboxamide has a molecular weight of 354.80 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]quinoline-4-carboxamide is sourced from PubChem (CID 170539787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).