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

C31H32N2O4 — CID 126718744

IUPACmethyl 1-[3,3-dimethylbutanoyl-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(N(Cc3ccc(-c4ccc(CO)cc4)cc3)C(=O)CC(C)(C)C)nccc2c1
InChIInChI=1S/C31H32N2O4/c1-31(2,3)18-28(35)33(29-27-14-13-26(30(36)37-4)17-25(27)15-16-32-29)19-21-5-9-23(10-6-21)24-11-7-22(20-34)8-12-24/h5-17,34H,18-20H2,1-4H3
InChIKeyMTWNILPCSXGZBO-UHFFFAOYSA-N
MW496.61 g/mol
LogP6.15
Rot. Bonds7

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

methyl 1-[3,3-dimethylbutanoyl-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate (PubChem CID 126718744) has the molecular formula C31H32N2O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is methyl 1-[3,3-dimethylbutanoyl-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3,3-dimethylbutanoyl-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate
PubChem CID126718744
Molecular FormulaC31H32N2O4
Molecular Weight496.61 g/mol
Exact Mass496.24
IUPAC Namemethyl 1-[3,3-dimethylbutanoyl-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(N(Cc3ccc(-c4ccc(CO)cc4)cc3)C(=O)CC(C)(C)C)nccc2c1
InChIInChI=1S/C31H32N2O4/c1-31(2,3)18-28(35)33(29-27-14-13-26(30(36)37-4)17-25(27)15-16-32-29)19-21-5-9-23(10-6-21)24-11-7-22(20-34)8-12-24/h5-17,34H,18-20H2,1-4H3
InChIKeyMTWNILPCSXGZBO-UHFFFAOYSA-N
XLogP6.15
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3,3-dimethylbutanoyl-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate?
The IUPAC name of methyl 1-[3,3-dimethylbutanoyl-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate (CID 126718744) is methyl 1-[3,3-dimethylbutanoyl-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate.
What is the SMILES notation for methyl 1-[3,3-dimethylbutanoyl-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate?
The canonical SMILES for methyl 1-[3,3-dimethylbutanoyl-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate is COC(=O)c1ccc2c(N(Cc3ccc(-c4ccc(CO)cc4)cc3)C(=O)CC(C)(C)C)nccc2c1.
What is the InChIKey of methyl 1-[3,3-dimethylbutanoyl-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate?
The InChIKey is MTWNILPCSXGZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O4/c1-31(2,3)18-28(35)33(29-27-14-13-26(30(36)37-4)17-25(27)15-16-32-29)19-21-5-9-23(10-6-21)24-11-7-22(20-34)8-12-24/h5-17,34H,18-20H2,1-4H3.
What are the key properties of methyl 1-[3,3-dimethylbutanoyl-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate?
methyl 1-[3,3-dimethylbutanoyl-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate has a molecular weight of 496.61 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3,3-dimethylbutanoyl-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate is sourced from PubChem (CID 126718744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).