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

C30H31N3O3 — CID 126718748

IUPACmethyl 1-[3,3-dimethylbutanoyl-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]amino]isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(N(Cc3ccc(-c4ccc(C)nc4)cc3)C(=O)CC(C)(C)C)nccc2c1
InChIInChI=1S/C30H31N3O3/c1-20-6-9-25(18-32-20)22-10-7-21(8-11-22)19-33(27(34)17-30(2,3)4)28-26-13-12-24(29(35)36-5)16-23(26)14-15-31-28/h6-16,18H,17,19H2,1-5H3
InChIKeyXNKVCQTZWKGBPW-UHFFFAOYSA-N
MW481.60 g/mol
LogP6.36
Rot. Bonds6

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

methyl 1-[3,3-dimethylbutanoyl-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]amino]isoquinoline-6-carboxylate (PubChem CID 126718748) has the molecular formula C30H31N3O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is methyl 1-[3,3-dimethylbutanoyl-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]amino]isoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3,3-dimethylbutanoyl-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]amino]isoquinoline-6-carboxylate
PubChem CID126718748
Molecular FormulaC30H31N3O3
Molecular Weight481.60 g/mol
Exact Mass481.24
IUPAC Namemethyl 1-[3,3-dimethylbutanoyl-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]amino]isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(N(Cc3ccc(-c4ccc(C)nc4)cc3)C(=O)CC(C)(C)C)nccc2c1
InChIInChI=1S/C30H31N3O3/c1-20-6-9-25(18-32-20)22-10-7-21(8-11-22)19-33(27(34)17-30(2,3)4)28-26-13-12-24(29(35)36-5)16-23(26)14-15-31-28/h6-16,18H,17,19H2,1-5H3
InChIKeyXNKVCQTZWKGBPW-UHFFFAOYSA-N
XLogP6.36
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 56.36
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-(6-methyl-3-pyridinyl)phenyl]methyl]amino]isoquinoline-6-carboxylate?
The IUPAC name of methyl 1-[3,3-dimethylbutanoyl-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]amino]isoquinoline-6-carboxylate (CID 126718748) is methyl 1-[3,3-dimethylbutanoyl-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]amino]isoquinoline-6-carboxylate.
What is the SMILES notation for methyl 1-[3,3-dimethylbutanoyl-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]amino]isoquinoline-6-carboxylate?
The canonical SMILES for methyl 1-[3,3-dimethylbutanoyl-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]amino]isoquinoline-6-carboxylate is COC(=O)c1ccc2c(N(Cc3ccc(-c4ccc(C)nc4)cc3)C(=O)CC(C)(C)C)nccc2c1.
What is the InChIKey of methyl 1-[3,3-dimethylbutanoyl-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]amino]isoquinoline-6-carboxylate?
The InChIKey is XNKVCQTZWKGBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O3/c1-20-6-9-25(18-32-20)22-10-7-21(8-11-22)19-33(27(34)17-30(2,3)4)28-26-13-12-24(29(35)36-5)16-23(26)14-15-31-28/h6-16,18H,17,19H2,1-5H3.
What are the key properties of methyl 1-[3,3-dimethylbutanoyl-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]amino]isoquinoline-6-carboxylate?
methyl 1-[3,3-dimethylbutanoyl-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]amino]isoquinoline-6-carboxylate has a molecular weight of 481.60 g/mol, XLogP of 6.36, 6 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-(6-methyl-3-pyridinyl)phenyl]methyl]amino]isoquinoline-6-carboxylate is sourced from PubChem (CID 126718748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).