tert-butyl (2S)-2-[[1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-4-ethylpyrazole-3-carbonyl]amino]-2-cyclohexylacetate

C35H41ClN4O5 — CID 140791984

IUPACtert-butyl (2S)-2-[[1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-4-ethylpyrazole-3-carbonyl]amino]-2-cyclohexylacetate
SMILESCCc1c(C(=O)N[C@H](C(=O)OC(C)(C)C)C2CCCCC2)nn(-c2ccnc3cc(Cl)ccc23)c1-c1c(OC)cccc1OC
InChIInChI=1S/C35H41ClN4O5/c1-7-23-31(33(41)38-30(21-12-9-8-10-13-21)34(42)45-35(2,3)4)39-40(26-18-19-37-25-20-22(36)16-17-24(25)26)32(23)29-27(43-5)14-11-15-28(29)44-6/h11,14-21,30H,7-10,12-13H2,1-6H3,(H,38,41)/t30-/m0/s1
InChIKeyYTGPNIVSENPWDZ-PMERELPUSA-N
MW633.19 g/mol
LogP7.34
Rot. Bonds9

About tert-butyl (2S)-2-[[1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-4-ethylpyrazole-3-carbonyl]amino]-2-cyclohexylacetate

tert-butyl (2S)-2-[[1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-4-ethylpyrazole-3-carbonyl]amino]-2-cyclohexylacetate (PubChem CID 140791984) has the molecular formula C35H41ClN4O5 and a molecular weight of 633.19 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-4-ethylpyrazole-3-carbonyl]amino]-2-cyclohexylacetate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-4-ethylpyrazole-3-carbonyl]amino]-2-cyclohexylacetate
PubChem CID140791984
Molecular FormulaC35H41ClN4O5
Molecular Weight633.19 g/mol
Exact Mass632.28
IUPAC Nametert-butyl (2S)-2-[[1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-4-ethylpyrazole-3-carbonyl]amino]-2-cyclohexylacetate
SMILESCCc1c(C(=O)N[C@H](C(=O)OC(C)(C)C)C2CCCCC2)nn(-c2ccnc3cc(Cl)ccc23)c1-c1c(OC)cccc1OC
InChIInChI=1S/C35H41ClN4O5/c1-7-23-31(33(41)38-30(21-12-9-8-10-13-21)34(42)45-35(2,3)4)39-40(26-18-19-37-25-20-22(36)16-17-24(25)26)32(23)29-27(43-5)14-11-15-28(29)44-6/h11,14-21,30H,7-10,12-13H2,1-6H3,(H,38,41)/t30-/m0/s1
InChIKeyYTGPNIVSENPWDZ-PMERELPUSA-N
XLogP7.34
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.19
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-4-ethylpyrazole-3-carbonyl]amino]-2-cyclohexylacetate?
The IUPAC name of tert-butyl (2S)-2-[[1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-4-ethylpyrazole-3-carbonyl]amino]-2-cyclohexylacetate (CID 140791984) is tert-butyl (2S)-2-[[1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-4-ethylpyrazole-3-carbonyl]amino]-2-cyclohexylacetate.
What is the SMILES notation for tert-butyl (2S)-2-[[1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-4-ethylpyrazole-3-carbonyl]amino]-2-cyclohexylacetate?
The canonical SMILES for tert-butyl (2S)-2-[[1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-4-ethylpyrazole-3-carbonyl]amino]-2-cyclohexylacetate is CCc1c(C(=O)N[C@H](C(=O)OC(C)(C)C)C2CCCCC2)nn(-c2ccnc3cc(Cl)ccc23)c1-c1c(OC)cccc1OC.
What is the InChIKey of tert-butyl (2S)-2-[[1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-4-ethylpyrazole-3-carbonyl]amino]-2-cyclohexylacetate?
The InChIKey is YTGPNIVSENPWDZ-PMERELPUSA-N. The full InChI is InChI=1S/C35H41ClN4O5/c1-7-23-31(33(41)38-30(21-12-9-8-10-13-21)34(42)45-35(2,3)4)39-40(26-18-19-37-25-20-22(36)16-17-24(25)26)32(23)29-27(43-5)14-11-15-28(29)44-6/h11,14-21,30H,7-10,12-13H2,1-6H3,(H,38,41)/t30-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-4-ethylpyrazole-3-carbonyl]amino]-2-cyclohexylacetate?
tert-butyl (2S)-2-[[1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-4-ethylpyrazole-3-carbonyl]amino]-2-cyclohexylacetate has a molecular weight of 633.19 g/mol, XLogP of 7.34, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-4-ethylpyrazole-3-carbonyl]amino]-2-cyclohexylacetate is sourced from PubChem (CID 140791984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).