methyl 1-[[1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]cycloheptane-1-carboxylate

C30H31ClN4O5 — CID 118395854

IUPACmethyl 1-[[1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]cycloheptane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2cc(-c3c(OC)cccc3OC)n(-c3ccnc4cc(Cl)ccc34)n2)CCCCCC1
InChIInChI=1S/C30H31ClN4O5/c1-38-25-9-8-10-26(39-2)27(25)24-18-22(28(36)33-30(29(37)40-3)14-6-4-5-7-15-30)34-35(24)23-13-16-32-21-17-19(31)11-12-20(21)23/h8-13,16-18H,4-7,14-15H2,1-3H3,(H,33,36)
InChIKeyUPGGVXPARWUTPR-UHFFFAOYSA-N
MW563.05 g/mol
LogP5.75
Rot. Bonds7

About methyl 1-[[1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]cycloheptane-1-carboxylate

methyl 1-[[1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]cycloheptane-1-carboxylate (PubChem CID 118395854) has the molecular formula C30H31ClN4O5 and a molecular weight of 563.05 g/mol. Its IUPAC name is methyl 1-[[1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]cycloheptane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]cycloheptane-1-carboxylate
PubChem CID118395854
Molecular FormulaC30H31ClN4O5
Molecular Weight563.05 g/mol
Exact Mass562.20
IUPAC Namemethyl 1-[[1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]cycloheptane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2cc(-c3c(OC)cccc3OC)n(-c3ccnc4cc(Cl)ccc34)n2)CCCCCC1
InChIInChI=1S/C30H31ClN4O5/c1-38-25-9-8-10-26(39-2)27(25)24-18-22(28(36)33-30(29(37)40-3)14-6-4-5-7-15-30)34-35(24)23-13-16-32-21-17-19(31)11-12-20(21)23/h8-13,16-18H,4-7,14-15H2,1-3H3,(H,33,36)
InChIKeyUPGGVXPARWUTPR-UHFFFAOYSA-N
XLogP5.75
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.05
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]cycloheptane-1-carboxylate?
The IUPAC name of methyl 1-[[1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]cycloheptane-1-carboxylate (CID 118395854) is methyl 1-[[1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]cycloheptane-1-carboxylate.
What is the SMILES notation for methyl 1-[[1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]cycloheptane-1-carboxylate?
The canonical SMILES for methyl 1-[[1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]cycloheptane-1-carboxylate is COC(=O)C1(NC(=O)c2cc(-c3c(OC)cccc3OC)n(-c3ccnc4cc(Cl)ccc34)n2)CCCCCC1.
What is the InChIKey of methyl 1-[[1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]cycloheptane-1-carboxylate?
The InChIKey is UPGGVXPARWUTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN4O5/c1-38-25-9-8-10-26(39-2)27(25)24-18-22(28(36)33-30(29(37)40-3)14-6-4-5-7-15-30)34-35(24)23-13-16-32-21-17-19(31)11-12-20(21)23/h8-13,16-18H,4-7,14-15H2,1-3H3,(H,33,36).
What are the key properties of methyl 1-[[1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]cycloheptane-1-carboxylate?
methyl 1-[[1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]cycloheptane-1-carboxylate has a molecular weight of 563.05 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]cycloheptane-1-carboxylate is sourced from PubChem (CID 118395854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).