ethyl 6-(2-cyanoethyl)-7-(2,3-dichlorocyclohexa-1,3-dien-1-yl)-8-fluoro-2-methyl-4-[[(1R,4R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]amino]quinoline-3-carboxylate

C32H35Cl2FN4O4 — CID 176797377

IUPACethyl 6-(2-cyanoethyl)-7-(2,3-dichlorocyclohexa-1,3-dien-1-yl)-8-fluoro-2-methyl-4-[[(1R,4R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]amino]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(C)nc2c(F)c(C3=C(Cl)C(Cl)=CCC3)c(CCC#N)cc2c1N[C@H]1[C@@H]2C[C@H]1N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C32H35Cl2FN4O4/c1-6-42-30(40)23-16(2)37-29-20(28(23)38-27-18-14-22(27)39(15-18)31(41)43-32(3,4)5)13-17(9-8-12-36)24(26(29)35)19-10-7-11-21(33)25(19)34/h11,13,18,22,27H,6-10,14-15H2,1-5H3,(H,37,38)/t18-,22-,27+/m1/s1
InChIKeyFLGJEPIUFPEBDA-RKQHAZBESA-N
MW629.56 g/mol
LogP7.60
Rot. Bonds7

About ethyl 6-(2-cyanoethyl)-7-(2,3-dichlorocyclohexa-1,3-dien-1-yl)-8-fluoro-2-methyl-4-[[(1R,4R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]amino]quinoline-3-carboxylate

ethyl 6-(2-cyanoethyl)-7-(2,3-dichlorocyclohexa-1,3-dien-1-yl)-8-fluoro-2-methyl-4-[[(1R,4R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]amino]quinoline-3-carboxylate (PubChem CID 176797377) has the molecular formula C32H35Cl2FN4O4 and a molecular weight of 629.56 g/mol. Its IUPAC name is ethyl 6-(2-cyanoethyl)-7-(2,3-dichlorocyclohexa-1,3-dien-1-yl)-8-fluoro-2-methyl-4-[[(1R,4R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]amino]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2-cyanoethyl)-7-(2,3-dichlorocyclohexa-1,3-dien-1-yl)-8-fluoro-2-methyl-4-[[(1R,4R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]amino]quinoline-3-carboxylate
PubChem CID176797377
Molecular FormulaC32H35Cl2FN4O4
Molecular Weight629.56 g/mol
Exact Mass628.20
IUPAC Nameethyl 6-(2-cyanoethyl)-7-(2,3-dichlorocyclohexa-1,3-dien-1-yl)-8-fluoro-2-methyl-4-[[(1R,4R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]amino]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(C)nc2c(F)c(C3=C(Cl)C(Cl)=CCC3)c(CCC#N)cc2c1N[C@H]1[C@@H]2C[C@H]1N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C32H35Cl2FN4O4/c1-6-42-30(40)23-16(2)37-29-20(28(23)38-27-18-14-22(27)39(15-18)31(41)43-32(3,4)5)13-17(9-8-12-36)24(26(29)35)19-10-7-11-21(33)25(19)34/h11,13,18,22,27H,6-10,14-15H2,1-5H3,(H,37,38)/t18-,22-,27+/m1/s1
InChIKeyFLGJEPIUFPEBDA-RKQHAZBESA-N
XLogP7.60
TPSA104.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.56
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 6-(2-cyanoethyl)-7-(2,3-dichlorocyclohexa-1,3-dien-1-yl)-8-fluoro-2-methyl-4-[[(1R,4R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]amino]quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-chloro-7-(2,3-dichlorophenyl)-8-fluoro-6-(2-isocyanoethyl)-4-[[(1R,4R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]amino]quinoline-3-carboxylate
CID 171404692
tert-butyl (1R,4R)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-(5-methoxy-5-oxopent-1-ynyl)-2-methylsulfanylquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 168734374
tert-butyl (1R,4R,5S)-5-[[3-amino-6-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-8-fluoro-2-methylquinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 172520589
tert-butyl (1R,4R,5S)-5-[(3-amino-7-bromo-2,6-dichloro-8-fluoroquinolin-4-yl)amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 158685183
tert-butyl 5-[7-bromo-4-chloro-8-(2-cyanoethyl)-6-fluoro-2-(3-methoxy-3-oxopropyl)imidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 162207798
tert-butyl 5-[[6-(2-cyanoethyl)-7-[3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]-8-fluoro-3-[2-(hydroxymethyl)prop-2-enyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 168742802
(5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-iodo-2-methylsulfanylquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid
CID 175983990
tert-butyl 5-[[7-bromo-3-[(2-chloroacetyl)amino]-8-fluoro-6-iodo-2-methylsulfanylquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 168742816
tert-butyl (1R,4R,5S)-5-[8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-methyl-2-[(2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl)methyl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 168734473
tert-butyl (1R,4R)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methylsulfanyl-3-prop-1-ynylquinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 168734445
tert-butyl 5-[[3-amino-7-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-1,6-naphthyridin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 167497707
CID 174064316
CID 174064316

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-cyanoethyl)-7-(2,3-dichlorocyclohexa-1,3-dien-1-yl)-8-fluoro-2-methyl-4-[[(1R,4R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]amino]quinoline-3-carboxylate?
The IUPAC name of ethyl 6-(2-cyanoethyl)-7-(2,3-dichlorocyclohexa-1,3-dien-1-yl)-8-fluoro-2-methyl-4-[[(1R,4R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]amino]quinoline-3-carboxylate (CID 176797377) is ethyl 6-(2-cyanoethyl)-7-(2,3-dichlorocyclohexa-1,3-dien-1-yl)-8-fluoro-2-methyl-4-[[(1R,4R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]amino]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-(2-cyanoethyl)-7-(2,3-dichlorocyclohexa-1,3-dien-1-yl)-8-fluoro-2-methyl-4-[[(1R,4R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]amino]quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-(2-cyanoethyl)-7-(2,3-dichlorocyclohexa-1,3-dien-1-yl)-8-fluoro-2-methyl-4-[[(1R,4R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]amino]quinoline-3-carboxylate is CCOC(=O)c1c(C)nc2c(F)c(C3=C(Cl)C(Cl)=CCC3)c(CCC#N)cc2c1N[C@H]1[C@@H]2C[C@H]1N(C(=O)OC(C)(C)C)C2.
What is the InChIKey of ethyl 6-(2-cyanoethyl)-7-(2,3-dichlorocyclohexa-1,3-dien-1-yl)-8-fluoro-2-methyl-4-[[(1R,4R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]amino]quinoline-3-carboxylate?
The InChIKey is FLGJEPIUFPEBDA-RKQHAZBESA-N. The full InChI is InChI=1S/C32H35Cl2FN4O4/c1-6-42-30(40)23-16(2)37-29-20(28(23)38-27-18-14-22(27)39(15-18)31(41)43-32(3,4)5)13-17(9-8-12-36)24(26(29)35)19-10-7-11-21(33)25(19)34/h11,13,18,22,27H,6-10,14-15H2,1-5H3,(H,37,38)/t18-,22-,27+/m1/s1.
What are the key properties of ethyl 6-(2-cyanoethyl)-7-(2,3-dichlorocyclohexa-1,3-dien-1-yl)-8-fluoro-2-methyl-4-[[(1R,4R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]amino]quinoline-3-carboxylate?
ethyl 6-(2-cyanoethyl)-7-(2,3-dichlorocyclohexa-1,3-dien-1-yl)-8-fluoro-2-methyl-4-[[(1R,4R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]amino]quinoline-3-carboxylate has a molecular weight of 629.56 g/mol, XLogP of 7.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-cyanoethyl)-7-(2,3-dichlorocyclohexa-1,3-dien-1-yl)-8-fluoro-2-methyl-4-[[(1R,4R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]amino]quinoline-3-carboxylate is sourced from PubChem (CID 176797377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).