propan-2-yl 1-[[4-(3-cyano-4-methoxyphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate

C34H35N3O4 — CID 126718831

IUPACpropan-2-yl 1-[[4-(3-cyano-4-methoxyphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate
SMILESCOc1ccc(-c2ccc(CN(C(=O)CC(C)(C)C)c3nccc4cc(C(=O)OC(C)C)ccc34)cc2)cc1C#N
InChIInChI=1S/C34H35N3O4/c1-22(2)41-33(39)27-11-13-29-26(18-27)15-16-36-32(29)37(31(38)19-34(3,4)5)21-23-7-9-24(10-8-23)25-12-14-30(40-6)28(17-25)20-35/h7-18,22H,19,21H2,1-6H3
InChIKeyFLTJWNFIGQAGNC-UHFFFAOYSA-N
MW549.67 g/mol
LogP7.32
Rot. Bonds8

About propan-2-yl 1-[[4-(3-cyano-4-methoxyphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate

propan-2-yl 1-[[4-(3-cyano-4-methoxyphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate (PubChem CID 126718831) has the molecular formula C34H35N3O4 and a molecular weight of 549.67 g/mol. Its IUPAC name is propan-2-yl 1-[[4-(3-cyano-4-methoxyphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-[[4-(3-cyano-4-methoxyphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate
PubChem CID126718831
Molecular FormulaC34H35N3O4
Molecular Weight549.67 g/mol
Exact Mass549.26
IUPAC Namepropan-2-yl 1-[[4-(3-cyano-4-methoxyphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate
SMILESCOc1ccc(-c2ccc(CN(C(=O)CC(C)(C)C)c3nccc4cc(C(=O)OC(C)C)ccc34)cc2)cc1C#N
InChIInChI=1S/C34H35N3O4/c1-22(2)41-33(39)27-11-13-29-26(18-27)15-16-36-32(29)37(31(38)19-34(3,4)5)21-23-7-9-24(10-8-23)25-12-14-30(40-6)28(17-25)20-35/h7-18,22H,19,21H2,1-6H3
InChIKeyFLTJWNFIGQAGNC-UHFFFAOYSA-N
XLogP7.32
TPSA92.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.67
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze propan-2-yl 1-[[4-(3-cyano-4-methoxyphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate with MolForge

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Related Compounds

(3-Methoxynaphthalen-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 9325257
3-ethoxy-N-pyridin-2-ylnaphthalene-2-carboxamide
CID 5302933
N-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-4-methoxybenzamide
CID 67976750
N-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-2-methoxybenzamide
CID 71115356
Methyl 1-(N-((4''-(difluoromethyl)-[1,1''-biphenyl]-4-yl)methyl)-3,3-dimethylbutanamido) isoquinoline-6-carboxylate
CID 126718624
Methyl 1-(N-((3''-chloro-4''-(trifluoromethoxy)-[1,1''-biphenyl]-4-yl)methyl)-3,3-dimethylbutanamido) isoquinoline-6-carboxylate
CID 126718743
Methyl 1-(N-(4-(5-fluoro-6-methoxypyridin-3-yl)benzyl)-3,3-dimethylbutanamido) isoquinoline-6-carboxylate
CID 126718745
Methyl 1-(N-((2'',3''-difluoro-4''-methoxy-[1,1''-biphenyl]-4-yl)methyl)-3,3-dimethylbutanamido) isoquinoline-6-carboxylate
CID 126718889
Methyl 1-(N-(4-(2,2-difluorobenzo[d][1,3] dioxol-5-yl)benzyl)-3,3-dimethylbutanamido) isoquinoline-6-carboxylate
CID 126718891
Methyl 1-(N-((4''-fluoro-3''-methoxy-[1,1''-biphenyl]-4-yl)methyl)-3,3-dimethylbutanamido) isoquinoline-6-carboxylate
CID 126718619
Methyl 1-(N-((4''-(difluoromethoxy)-[1,1''-biphenyl]-4-yl)methyl)-3,3-dimethylbutanamido) isoquinoline-6-carboxylate
CID 126718623
Methyl 1-(N-((4''-methoxy-3''-methyl-[1,1''-biphenyl]-4-yl)methyl)-3-methylbutanamido) isoquinoline-6-carboxylate
CID 126695963

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-[[4-(3-cyano-4-methoxyphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate?
The IUPAC name of propan-2-yl 1-[[4-(3-cyano-4-methoxyphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate (CID 126718831) is propan-2-yl 1-[[4-(3-cyano-4-methoxyphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate.
What is the SMILES notation for propan-2-yl 1-[[4-(3-cyano-4-methoxyphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate?
The canonical SMILES for propan-2-yl 1-[[4-(3-cyano-4-methoxyphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate is COc1ccc(-c2ccc(CN(C(=O)CC(C)(C)C)c3nccc4cc(C(=O)OC(C)C)ccc34)cc2)cc1C#N.
What is the InChIKey of propan-2-yl 1-[[4-(3-cyano-4-methoxyphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate?
The InChIKey is FLTJWNFIGQAGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O4/c1-22(2)41-33(39)27-11-13-29-26(18-27)15-16-36-32(29)37(31(38)19-34(3,4)5)21-23-7-9-24(10-8-23)25-12-14-30(40-6)28(17-25)20-35/h7-18,22H,19,21H2,1-6H3.
What are the key properties of propan-2-yl 1-[[4-(3-cyano-4-methoxyphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate?
propan-2-yl 1-[[4-(3-cyano-4-methoxyphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate has a molecular weight of 549.67 g/mol, XLogP of 7.32, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-[[4-(3-cyano-4-methoxyphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate is sourced from PubChem (CID 126718831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).