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

C37H42ClFN8O3 — CID 157179554

IUPACtert-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
SMILESCc1cccc(-c2c(CCC#N)cc3c(nc(OC[C@@H]4CCCN4C)c4nnn([C@H]5CCN(C(=O)OC(C)(C)C)[C@H](CC#N)C5)c43)c2F)c1Cl
InChIInChI=1S/C37H42ClFN8O3/c1-22-9-6-12-27(30(22)38)29-23(10-7-15-40)19-28-32(31(29)39)42-35(49-21-26-11-8-17-45(26)5)33-34(28)47(44-43-33)25-14-18-46(24(20-25)13-16-41)36(48)50-37(2,3)4/h6,9,12,19,24-26H,7-8,10-11,13-14,17-18,20-21H2,1-5H3/t24-,25+,26+/m1/s1
InChIKeyAOKIQVJHBKGWLO-ZNZIZOMTSA-N
MW701.25 g/mol
LogP7.53
Rot. Bonds8

About 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

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 (PubChem CID 157179554) has the molecular formula C37H42ClFN8O3 and a molecular weight of 701.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID157179554
Molecular FormulaC37H42ClFN8O3
Molecular Weight701.25 g/mol
Exact Mass700.31
IUPAC Nametert-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
SMILESCc1cccc(-c2c(CCC#N)cc3c(nc(OC[C@@H]4CCCN4C)c4nnn([C@H]5CCN(C(=O)OC(C)(C)C)[C@H](CC#N)C5)c43)c2F)c1Cl
InChIInChI=1S/C37H42ClFN8O3/c1-22-9-6-12-27(30(22)38)29-23(10-7-15-40)19-28-32(31(29)39)42-35(49-21-26-11-8-17-45(26)5)33-34(28)47(44-43-33)25-14-18-46(24(20-25)13-16-41)36(48)50-37(2,3)4/h6,9,12,19,24-26H,7-8,10-11,13-14,17-18,20-21H2,1-5H3/t24-,25+,26+/m1/s1
InChIKeyAOKIQVJHBKGWLO-ZNZIZOMTSA-N
XLogP7.53
TPSA133.19 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.25
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 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)-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
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-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
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
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-[6-fluoro-7-(4-fluorophenyl)-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile
CID 159051830
8-[1-[(2S,4S)-1-but-2-ynoyl-2-(cyanomethyl)piperidin-4-yl]-6-fluoro-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrazolo[4,5-c]quinolin-7-yl]naphthalene-1-carbonitrile
CID 156892151
2-[(2S,4S)-1-but-2-ynoyl-4-[7-(2-chloro-3-methylphenyl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-methyltriazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile
CID 159594775
8-[1-[(2S,4S)-2-(cyanomethyl)-1-[(E)-4-fluorobut-2-enoyl]piperidin-4-yl]-6-fluoro-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrazolo[4,5-c]quinolin-7-yl]naphthalene-1-carbonitrile
CID 156892121
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(-c2c(CCC#N)cc3c(nc(OC[C@@H]4CCCN4C)c4nnn([C@H]5CCN(C(=O)OC(C)(C)C)[C@H](CC#N)C5)c43)c2F)c1Cl.
What is the InChIKey of 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?
The InChIKey is AOKIQVJHBKGWLO-ZNZIZOMTSA-N. The full InChI is InChI=1S/C37H42ClFN8O3/c1-22-9-6-12-27(30(22)38)29-23(10-7-15-40)19-28-32(31(29)39)42-35(49-21-26-11-8-17-45(26)5)33-34(28)47(44-43-33)25-14-18-46(24(20-25)13-16-41)36(48)50-37(2,3)4/h6,9,12,19,24-26H,7-8,10-11,13-14,17-18,20-21H2,1-5H3/t24-,25+,26+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 701.25 g/mol, XLogP of 7.53, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157179554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).