methyl 1-[3,3-dimethylbutanoyl-[[4-(4-fluoro-3-methoxyphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate

C31H31FN2O4 — CID 126718619

IUPACmethyl 1-[3,3-dimethylbutanoyl-[[4-(4-fluoro-3-methoxyphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(N(Cc3ccc(-c4ccc(F)c(OC)c4)cc3)C(=O)CC(C)(C)C)nccc2c1
InChIInChI=1S/C31H31FN2O4/c1-31(2,3)18-28(35)34(29-25-12-10-24(30(36)38-5)16-23(25)14-15-33-29)19-20-6-8-21(9-7-20)22-11-13-26(32)27(17-22)37-4/h6-17H,18-19H2,1-5H3
InChIKeyKKWDAKURILOYPR-UHFFFAOYSA-N
MW514.60 g/mol
LogP6.81
Rot. Bonds7

About methyl 1-[3,3-dimethylbutanoyl-[[4-(4-fluoro-3-methoxyphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate

methyl 1-[3,3-dimethylbutanoyl-[[4-(4-fluoro-3-methoxyphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate (PubChem CID 126718619) has the molecular formula C31H31FN2O4 and a molecular weight of 514.60 g/mol. Its IUPAC name is methyl 1-[3,3-dimethylbutanoyl-[[4-(4-fluoro-3-methoxyphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3,3-dimethylbutanoyl-[[4-(4-fluoro-3-methoxyphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate
PubChem CID126718619
Molecular FormulaC31H31FN2O4
Molecular Weight514.60 g/mol
Exact Mass514.23
IUPAC Namemethyl 1-[3,3-dimethylbutanoyl-[[4-(4-fluoro-3-methoxyphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(N(Cc3ccc(-c4ccc(F)c(OC)c4)cc3)C(=O)CC(C)(C)C)nccc2c1
InChIInChI=1S/C31H31FN2O4/c1-31(2,3)18-28(35)34(29-25-12-10-24(30(36)38-5)16-23(25)14-15-33-29)19-20-6-8-21(9-7-20)22-11-13-26(32)27(17-22)37-4/h6-17H,18-19H2,1-5H3
InChIKeyKKWDAKURILOYPR-UHFFFAOYSA-N
XLogP6.81
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.60
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3,3-dimethylbutanoyl-[[4-(4-fluoro-3-methoxyphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate?
The IUPAC name of methyl 1-[3,3-dimethylbutanoyl-[[4-(4-fluoro-3-methoxyphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate (CID 126718619) is methyl 1-[3,3-dimethylbutanoyl-[[4-(4-fluoro-3-methoxyphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate.
What is the SMILES notation for methyl 1-[3,3-dimethylbutanoyl-[[4-(4-fluoro-3-methoxyphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate?
The canonical SMILES for methyl 1-[3,3-dimethylbutanoyl-[[4-(4-fluoro-3-methoxyphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate is COC(=O)c1ccc2c(N(Cc3ccc(-c4ccc(F)c(OC)c4)cc3)C(=O)CC(C)(C)C)nccc2c1.
What is the InChIKey of methyl 1-[3,3-dimethylbutanoyl-[[4-(4-fluoro-3-methoxyphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate?
The InChIKey is KKWDAKURILOYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN2O4/c1-31(2,3)18-28(35)34(29-25-12-10-24(30(36)38-5)16-23(25)14-15-33-29)19-20-6-8-21(9-7-20)22-11-13-26(32)27(17-22)37-4/h6-17H,18-19H2,1-5H3.
What are the key properties of methyl 1-[3,3-dimethylbutanoyl-[[4-(4-fluoro-3-methoxyphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate?
methyl 1-[3,3-dimethylbutanoyl-[[4-(4-fluoro-3-methoxyphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate has a molecular weight of 514.60 g/mol, XLogP of 6.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3,3-dimethylbutanoyl-[[4-(4-fluoro-3-methoxyphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate is sourced from PubChem (CID 126718619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).