methyl 1-[3,3-dimethylbutanoyl-[[4-(2-methyl-1,3-benzothiazol-5-yl)phenyl]methyl]amino]isoquinoline-6-carboxylate

C32H31N3O3S — CID 126718767

IUPACmethyl 1-[3,3-dimethylbutanoyl-[[4-(2-methyl-1,3-benzothiazol-5-yl)phenyl]methyl]amino]isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(N(Cc3ccc(-c4ccc5sc(C)nc5c4)cc3)C(=O)CC(C)(C)C)nccc2c1
InChIInChI=1S/C32H31N3O3S/c1-20-34-27-17-23(11-13-28(27)39-20)22-8-6-21(7-9-22)19-35(29(36)18-32(2,3)4)30-26-12-10-25(31(37)38-5)16-24(26)14-15-33-30/h6-17H,18-19H2,1-5H3
InChIKeyKWJQHFPVUCQHAD-UHFFFAOYSA-N
MW537.69 g/mol
LogP7.58
Rot. Bonds6

About methyl 1-[3,3-dimethylbutanoyl-[[4-(2-methyl-1,3-benzothiazol-5-yl)phenyl]methyl]amino]isoquinoline-6-carboxylate

methyl 1-[3,3-dimethylbutanoyl-[[4-(2-methyl-1,3-benzothiazol-5-yl)phenyl]methyl]amino]isoquinoline-6-carboxylate (PubChem CID 126718767) has the molecular formula C32H31N3O3S and a molecular weight of 537.69 g/mol. Its IUPAC name is methyl 1-[3,3-dimethylbutanoyl-[[4-(2-methyl-1,3-benzothiazol-5-yl)phenyl]methyl]amino]isoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3,3-dimethylbutanoyl-[[4-(2-methyl-1,3-benzothiazol-5-yl)phenyl]methyl]amino]isoquinoline-6-carboxylate
PubChem CID126718767
Molecular FormulaC32H31N3O3S
Molecular Weight537.69 g/mol
Exact Mass537.21
IUPAC Namemethyl 1-[3,3-dimethylbutanoyl-[[4-(2-methyl-1,3-benzothiazol-5-yl)phenyl]methyl]amino]isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(N(Cc3ccc(-c4ccc5sc(C)nc5c4)cc3)C(=O)CC(C)(C)C)nccc2c1
InChIInChI=1S/C32H31N3O3S/c1-20-34-27-17-23(11-13-28(27)39-20)22-8-6-21(7-9-22)19-35(29(36)18-32(2,3)4)30-26-12-10-25(31(37)38-5)16-24(26)14-15-33-30/h6-17H,18-19H2,1-5H3
InChIKeyKWJQHFPVUCQHAD-UHFFFAOYSA-N
XLogP7.58
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.69
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3,3-dimethylbutanoyl-[[4-(2-methyl-1,3-benzothiazol-5-yl)phenyl]methyl]amino]isoquinoline-6-carboxylate?
The IUPAC name of methyl 1-[3,3-dimethylbutanoyl-[[4-(2-methyl-1,3-benzothiazol-5-yl)phenyl]methyl]amino]isoquinoline-6-carboxylate (CID 126718767) is methyl 1-[3,3-dimethylbutanoyl-[[4-(2-methyl-1,3-benzothiazol-5-yl)phenyl]methyl]amino]isoquinoline-6-carboxylate.
What is the SMILES notation for methyl 1-[3,3-dimethylbutanoyl-[[4-(2-methyl-1,3-benzothiazol-5-yl)phenyl]methyl]amino]isoquinoline-6-carboxylate?
The canonical SMILES for methyl 1-[3,3-dimethylbutanoyl-[[4-(2-methyl-1,3-benzothiazol-5-yl)phenyl]methyl]amino]isoquinoline-6-carboxylate is COC(=O)c1ccc2c(N(Cc3ccc(-c4ccc5sc(C)nc5c4)cc3)C(=O)CC(C)(C)C)nccc2c1.
What is the InChIKey of methyl 1-[3,3-dimethylbutanoyl-[[4-(2-methyl-1,3-benzothiazol-5-yl)phenyl]methyl]amino]isoquinoline-6-carboxylate?
The InChIKey is KWJQHFPVUCQHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O3S/c1-20-34-27-17-23(11-13-28(27)39-20)22-8-6-21(7-9-22)19-35(29(36)18-32(2,3)4)30-26-12-10-25(31(37)38-5)16-24(26)14-15-33-30/h6-17H,18-19H2,1-5H3.
What are the key properties of methyl 1-[3,3-dimethylbutanoyl-[[4-(2-methyl-1,3-benzothiazol-5-yl)phenyl]methyl]amino]isoquinoline-6-carboxylate?
methyl 1-[3,3-dimethylbutanoyl-[[4-(2-methyl-1,3-benzothiazol-5-yl)phenyl]methyl]amino]isoquinoline-6-carboxylate has a molecular weight of 537.69 g/mol, XLogP of 7.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3,3-dimethylbutanoyl-[[4-(2-methyl-1,3-benzothiazol-5-yl)phenyl]methyl]amino]isoquinoline-6-carboxylate is sourced from PubChem (CID 126718767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).