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

C32H34N2O4 — CID 126718633

IUPACmethyl 1-[3,3-dimethylbutanoyl-[[4-[4-(2-hydroxyethyl)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(N(Cc3ccc(-c4ccc(CCO)cc4)cc3)C(=O)CC(C)(C)C)nccc2c1
InChIInChI=1S/C32H34N2O4/c1-32(2,3)20-29(36)34(30-28-14-13-27(31(37)38-4)19-26(28)15-17-33-30)21-23-7-11-25(12-8-23)24-9-5-22(6-10-24)16-18-35/h5-15,17,19,35H,16,18,20-21H2,1-4H3
InChIKeyFUPYKMQMUBFPIX-UHFFFAOYSA-N
MW510.63 g/mol
LogP6.19
Rot. Bonds8

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

methyl 1-[3,3-dimethylbutanoyl-[[4-[4-(2-hydroxyethyl)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate (PubChem CID 126718633) has the molecular formula C32H34N2O4 and a molecular weight of 510.63 g/mol. Its IUPAC name is methyl 1-[3,3-dimethylbutanoyl-[[4-[4-(2-hydroxyethyl)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3,3-dimethylbutanoyl-[[4-[4-(2-hydroxyethyl)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate
PubChem CID126718633
Molecular FormulaC32H34N2O4
Molecular Weight510.63 g/mol
Exact Mass510.25
IUPAC Namemethyl 1-[3,3-dimethylbutanoyl-[[4-[4-(2-hydroxyethyl)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(N(Cc3ccc(-c4ccc(CCO)cc4)cc3)C(=O)CC(C)(C)C)nccc2c1
InChIInChI=1S/C32H34N2O4/c1-32(2,3)20-29(36)34(30-28-14-13-27(31(37)38-4)19-26(28)15-17-33-30)21-23-7-11-25(12-8-23)24-9-5-22(6-10-24)16-18-35/h5-15,17,19,35H,16,18,20-21H2,1-4H3
InChIKeyFUPYKMQMUBFPIX-UHFFFAOYSA-N
XLogP6.19
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.63
LogP ≤ 56.19
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-(2-hydroxyethyl)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate?
The IUPAC name of methyl 1-[3,3-dimethylbutanoyl-[[4-[4-(2-hydroxyethyl)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate (CID 126718633) is methyl 1-[3,3-dimethylbutanoyl-[[4-[4-(2-hydroxyethyl)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate.
What is the SMILES notation for methyl 1-[3,3-dimethylbutanoyl-[[4-[4-(2-hydroxyethyl)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate?
The canonical SMILES for methyl 1-[3,3-dimethylbutanoyl-[[4-[4-(2-hydroxyethyl)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate is COC(=O)c1ccc2c(N(Cc3ccc(-c4ccc(CCO)cc4)cc3)C(=O)CC(C)(C)C)nccc2c1.
What is the InChIKey of methyl 1-[3,3-dimethylbutanoyl-[[4-[4-(2-hydroxyethyl)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate?
The InChIKey is FUPYKMQMUBFPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O4/c1-32(2,3)20-29(36)34(30-28-14-13-27(31(37)38-4)19-26(28)15-17-33-30)21-23-7-11-25(12-8-23)24-9-5-22(6-10-24)16-18-35/h5-15,17,19,35H,16,18,20-21H2,1-4H3.
What are the key properties of methyl 1-[3,3-dimethylbutanoyl-[[4-[4-(2-hydroxyethyl)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate?
methyl 1-[3,3-dimethylbutanoyl-[[4-[4-(2-hydroxyethyl)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate has a molecular weight of 510.63 g/mol, XLogP of 6.19, 8 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-(2-hydroxyethyl)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate is sourced from PubChem (CID 126718633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).