tert-butyl (2S,4S)-2-(cyanomethyl)-4-[6,8-dichloro-7-(3-chloro-2-methylphenyl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate

C34H38Cl3N7O3 — CID 161463660

IUPACtert-butyl (2S,4S)-2-(cyanomethyl)-4-[6,8-dichloro-7-(3-chloro-2-methylphenyl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate
SMILESCc1c(Cl)cccc1-c1c(Cl)cc2c(nc(OC[C@@H]3CCCN3C)c3nnn([C@H]4CCN(C(=O)OC(C)(C)C)[C@H](CC#N)C4)c32)c1Cl
InChIInChI=1S/C34H38Cl3N7O3/c1-19-23(9-6-10-25(19)35)27-26(36)17-24-29(28(27)37)39-32(46-18-22-8-7-14-42(22)5)30-31(24)44(41-40-30)21-12-15-43(20(16-21)11-13-38)33(45)47-34(2,3)4/h6,9-10,17,20-22H,7-8,11-12,14-16,18H2,1-5H3/t20-,21+,22+/m1/s1
InChIKeyWCDKEYSPDBUYKK-FSSWDIPSSA-N
MW699.08 g/mol
LogP8.24
Rot. Bonds6

About tert-butyl (2S,4S)-2-(cyanomethyl)-4-[6,8-dichloro-7-(3-chloro-2-methylphenyl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate

tert-butyl (2S,4S)-2-(cyanomethyl)-4-[6,8-dichloro-7-(3-chloro-2-methylphenyl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate (PubChem CID 161463660) has the molecular formula C34H38Cl3N7O3 and a molecular weight of 699.08 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-(cyanomethyl)-4-[6,8-dichloro-7-(3-chloro-2-methylphenyl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-(cyanomethyl)-4-[6,8-dichloro-7-(3-chloro-2-methylphenyl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate
PubChem CID161463660
Molecular FormulaC34H38Cl3N7O3
Molecular Weight699.08 g/mol
Exact Mass697.21
IUPAC Nametert-butyl (2S,4S)-2-(cyanomethyl)-4-[6,8-dichloro-7-(3-chloro-2-methylphenyl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate
SMILESCc1c(Cl)cccc1-c1c(Cl)cc2c(nc(OC[C@@H]3CCCN3C)c3nnn([C@H]4CCN(C(=O)OC(C)(C)C)[C@H](CC#N)C4)c32)c1Cl
InChIInChI=1S/C34H38Cl3N7O3/c1-19-23(9-6-10-25(19)35)27-26(36)17-24-29(28(27)37)39-32(46-18-22-8-7-14-42(22)5)30-31(24)44(41-40-30)21-12-15-43(20(16-21)11-13-38)33(45)47-34(2,3)4/h6,9-10,17,20-22H,7-8,11-12,14-16,18H2,1-5H3/t20-,21+,22+/m1/s1
InChIKeyWCDKEYSPDBUYKK-FSSWDIPSSA-N
XLogP8.24
TPSA109.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.08
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2S,4S)-2-(cyanomethyl)-4-[6,8-dichloro-7-(3-chloro-2-methylphenyl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,4S)-4-[8-chloro-7-(3-chloro-2-methylphenyl)-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate
CID 158637859
tert-butyl (2S,4S)-4-[7-(2-chloro-3-methylphenyl)-8-(2-cyanoethyl)-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate
CID 157179554
tert-butyl (2S,4S)-2-(cyanomethyl)-4-[7-(8-cyanonaphthalen-1-yl)-6-fluoro-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate
CID 156892334
2-[(2S,4S)-1-[(E)-4-fluorobut-2-enoyl]-4-[6-fluoro-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile
CID 160659977
2-[(2S,4S)-4-[8-chloro-7-(6-chloro-5-methyl-1H-indazol-4-yl)-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]acetonitrile
CID 157143038
2-[(2S,4S)-4-[8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]pyrazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile
CID 156892332
2-[(2S,4S)-4-[8-chloro-7-(3-chloro-2-methylphenyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluorotriazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile
CID 161302970
2-[(2S,4S)-1-but-2-ynoyl-4-[6,8-dichloro-4-[3-(dimethylamino)azetidin-1-yl]-7-quinolin-8-yltriazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile
CID 159270163
tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[3,2-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 165119349
tert-butyl (2S,4S)-2-(cyanomethyl)-4-[6-fluoro-8-methyl-7-(1-methylindazol-3-yl)-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate
CID 166466122
1-[4-[8-chloro-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 158136870
2-[(2S,4S)-1-but-2-ynoyl-4-[7-(3-chloro-2-methylphenyl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile
CID 159766851

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-(cyanomethyl)-4-[6,8-dichloro-7-(3-chloro-2-methylphenyl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-(cyanomethyl)-4-[6,8-dichloro-7-(3-chloro-2-methylphenyl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate (CID 161463660) is tert-butyl (2S,4S)-2-(cyanomethyl)-4-[6,8-dichloro-7-(3-chloro-2-methylphenyl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-(cyanomethyl)-4-[6,8-dichloro-7-(3-chloro-2-methylphenyl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-(cyanomethyl)-4-[6,8-dichloro-7-(3-chloro-2-methylphenyl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate is Cc1c(Cl)cccc1-c1c(Cl)cc2c(nc(OC[C@@H]3CCCN3C)c3nnn([C@H]4CCN(C(=O)OC(C)(C)C)[C@H](CC#N)C4)c32)c1Cl.
What is the InChIKey of tert-butyl (2S,4S)-2-(cyanomethyl)-4-[6,8-dichloro-7-(3-chloro-2-methylphenyl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate?
The InChIKey is WCDKEYSPDBUYKK-FSSWDIPSSA-N. The full InChI is InChI=1S/C34H38Cl3N7O3/c1-19-23(9-6-10-25(19)35)27-26(36)17-24-29(28(27)37)39-32(46-18-22-8-7-14-42(22)5)30-31(24)44(41-40-30)21-12-15-43(20(16-21)11-13-38)33(45)47-34(2,3)4/h6,9-10,17,20-22H,7-8,11-12,14-16,18H2,1-5H3/t20-,21+,22+/m1/s1.
What are the key properties of tert-butyl (2S,4S)-2-(cyanomethyl)-4-[6,8-dichloro-7-(3-chloro-2-methylphenyl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate?
tert-butyl (2S,4S)-2-(cyanomethyl)-4-[6,8-dichloro-7-(3-chloro-2-methylphenyl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate has a molecular weight of 699.08 g/mol, XLogP of 8.24, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-(cyanomethyl)-4-[6,8-dichloro-7-(3-chloro-2-methylphenyl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 161463660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).