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

C32H34N2O4 — CID 126718620

IUPACmethyl 1-[3,3-dimethylbutanoyl-[[4-[4-(methoxymethyl)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate
SMILESCOCc1ccc(-c2ccc(CN(C(=O)CC(C)(C)C)c3nccc4cc(C(=O)OC)ccc34)cc2)cc1
InChIInChI=1S/C32H34N2O4/c1-32(2,3)19-29(35)34(30-28-15-14-27(31(36)38-5)18-26(28)16-17-33-30)20-22-6-10-24(11-7-22)25-12-8-23(9-13-25)21-37-4/h6-18H,19-21H2,1-5H3
InChIKeyRQTVEVVJFHFZAJ-UHFFFAOYSA-N
MW510.63 g/mol
LogP6.80
Rot. Bonds8

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

methyl 1-[3,3-dimethylbutanoyl-[[4-[4-(methoxymethyl)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate (PubChem CID 126718620) 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-(methoxymethyl)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3,3-dimethylbutanoyl-[[4-[4-(methoxymethyl)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate
PubChem CID126718620
Molecular FormulaC32H34N2O4
Molecular Weight510.63 g/mol
Exact Mass510.25
IUPAC Namemethyl 1-[3,3-dimethylbutanoyl-[[4-[4-(methoxymethyl)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate
SMILESCOCc1ccc(-c2ccc(CN(C(=O)CC(C)(C)C)c3nccc4cc(C(=O)OC)ccc34)cc2)cc1
InChIInChI=1S/C32H34N2O4/c1-32(2,3)19-29(35)34(30-28-15-14-27(31(36)38-5)18-26(28)16-17-33-30)20-22-6-10-24(11-7-22)25-12-8-23(9-13-25)21-37-4/h6-18H,19-21H2,1-5H3
InChIKeyRQTVEVVJFHFZAJ-UHFFFAOYSA-N
XLogP6.80
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.63
LogP ≤ 56.80
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-[4-(methoxymethyl)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate?
The IUPAC name of methyl 1-[3,3-dimethylbutanoyl-[[4-[4-(methoxymethyl)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate (CID 126718620) is methyl 1-[3,3-dimethylbutanoyl-[[4-[4-(methoxymethyl)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate.
What is the SMILES notation for methyl 1-[3,3-dimethylbutanoyl-[[4-[4-(methoxymethyl)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate?
The canonical SMILES for methyl 1-[3,3-dimethylbutanoyl-[[4-[4-(methoxymethyl)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate is COCc1ccc(-c2ccc(CN(C(=O)CC(C)(C)C)c3nccc4cc(C(=O)OC)ccc34)cc2)cc1.
What is the InChIKey of methyl 1-[3,3-dimethylbutanoyl-[[4-[4-(methoxymethyl)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate?
The InChIKey is RQTVEVVJFHFZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O4/c1-32(2,3)19-29(35)34(30-28-15-14-27(31(36)38-5)18-26(28)16-17-33-30)20-22-6-10-24(11-7-22)25-12-8-23(9-13-25)21-37-4/h6-18H,19-21H2,1-5H3.
What are the key properties of methyl 1-[3,3-dimethylbutanoyl-[[4-[4-(methoxymethyl)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate?
methyl 1-[3,3-dimethylbutanoyl-[[4-[4-(methoxymethyl)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate has a molecular weight of 510.63 g/mol, XLogP of 6.80, 8 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-[4-(methoxymethyl)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate is sourced from PubChem (CID 126718620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).