methyl 1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(2,2-dimethylpropanoyl)amino]isoquinoline-6-carboxylate

C31H33N3O3 — CID 126718527

IUPACmethyl 1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(2,2-dimethylpropanoyl)amino]isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(N(Cc3ccc(-c4ccc(N(C)C)cc4)cc3)C(=O)C(C)(C)C)nccc2c1
InChIInChI=1S/C31H33N3O3/c1-31(2,3)30(36)34(28-27-16-13-25(29(35)37-6)19-24(27)17-18-32-28)20-21-7-9-22(10-8-21)23-11-14-26(15-12-23)33(4)5/h7-19H,20H2,1-6H3
InChIKeySMBUKXAZIYQSOC-UHFFFAOYSA-N
MW495.62 g/mol
LogP6.33
Rot. Bonds6

About methyl 1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(2,2-dimethylpropanoyl)amino]isoquinoline-6-carboxylate

methyl 1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(2,2-dimethylpropanoyl)amino]isoquinoline-6-carboxylate (PubChem CID 126718527) has the molecular formula C31H33N3O3 and a molecular weight of 495.62 g/mol. Its IUPAC name is methyl 1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(2,2-dimethylpropanoyl)amino]isoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(2,2-dimethylpropanoyl)amino]isoquinoline-6-carboxylate
PubChem CID126718527
Molecular FormulaC31H33N3O3
Molecular Weight495.62 g/mol
Exact Mass495.25
IUPAC Namemethyl 1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(2,2-dimethylpropanoyl)amino]isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(N(Cc3ccc(-c4ccc(N(C)C)cc4)cc3)C(=O)C(C)(C)C)nccc2c1
InChIInChI=1S/C31H33N3O3/c1-31(2,3)30(36)34(28-27-16-13-25(29(35)37-6)19-24(27)17-18-32-28)20-21-7-9-22(10-8-21)23-11-14-26(15-12-23)33(4)5/h7-19H,20H2,1-6H3
InChIKeySMBUKXAZIYQSOC-UHFFFAOYSA-N
XLogP6.33
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(2,2-dimethylpropanoyl)amino]isoquinoline-6-carboxylate?
The IUPAC name of methyl 1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(2,2-dimethylpropanoyl)amino]isoquinoline-6-carboxylate (CID 126718527) is methyl 1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(2,2-dimethylpropanoyl)amino]isoquinoline-6-carboxylate.
What is the SMILES notation for methyl 1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(2,2-dimethylpropanoyl)amino]isoquinoline-6-carboxylate?
The canonical SMILES for methyl 1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(2,2-dimethylpropanoyl)amino]isoquinoline-6-carboxylate is COC(=O)c1ccc2c(N(Cc3ccc(-c4ccc(N(C)C)cc4)cc3)C(=O)C(C)(C)C)nccc2c1.
What is the InChIKey of methyl 1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(2,2-dimethylpropanoyl)amino]isoquinoline-6-carboxylate?
The InChIKey is SMBUKXAZIYQSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O3/c1-31(2,3)30(36)34(28-27-16-13-25(29(35)37-6)19-24(27)17-18-32-28)20-21-7-9-22(10-8-21)23-11-14-26(15-12-23)33(4)5/h7-19H,20H2,1-6H3.
What are the key properties of methyl 1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(2,2-dimethylpropanoyl)amino]isoquinoline-6-carboxylate?
methyl 1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(2,2-dimethylpropanoyl)amino]isoquinoline-6-carboxylate has a molecular weight of 495.62 g/mol, XLogP of 6.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(2,2-dimethylpropanoyl)amino]isoquinoline-6-carboxylate is sourced from PubChem (CID 126718527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).