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

C33H36N2O4 — CID 126718840

IUPACmethyl 1-[3,3-dimethylbutanoyl-[[4-[4-(2-methoxyethyl)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate
SMILESCOCCc1ccc(-c2ccc(CN(C(=O)CC(C)(C)C)c3nccc4cc(C(=O)OC)ccc34)cc2)cc1
InChIInChI=1S/C33H36N2O4/c1-33(2,3)21-30(36)35(31-29-15-14-28(32(37)39-5)20-27(29)16-18-34-31)22-24-8-12-26(13-9-24)25-10-6-23(7-11-25)17-19-38-4/h6-16,18,20H,17,19,21-22H2,1-5H3
InChIKeyNJLGLBDXAFCXIC-UHFFFAOYSA-N
MW524.66 g/mol
LogP6.85
Rot. Bonds9

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

methyl 1-[3,3-dimethylbutanoyl-[[4-[4-(2-methoxyethyl)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate (PubChem CID 126718840) has the molecular formula C33H36N2O4 and a molecular weight of 524.66 g/mol. Its IUPAC name is methyl 1-[3,3-dimethylbutanoyl-[[4-[4-(2-methoxyethyl)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3,3-dimethylbutanoyl-[[4-[4-(2-methoxyethyl)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate
PubChem CID126718840
Molecular FormulaC33H36N2O4
Molecular Weight524.66 g/mol
Exact Mass524.27
IUPAC Namemethyl 1-[3,3-dimethylbutanoyl-[[4-[4-(2-methoxyethyl)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate
SMILESCOCCc1ccc(-c2ccc(CN(C(=O)CC(C)(C)C)c3nccc4cc(C(=O)OC)ccc34)cc2)cc1
InChIInChI=1S/C33H36N2O4/c1-33(2,3)21-30(36)35(31-29-15-14-28(32(37)39-5)20-27(29)16-18-34-31)22-24-8-12-26(13-9-24)25-10-6-23(7-11-25)17-19-38-4/h6-16,18,20H,17,19,21-22H2,1-5H3
InChIKeyNJLGLBDXAFCXIC-UHFFFAOYSA-N
XLogP6.85
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.66
LogP ≤ 56.85
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-(2-methoxyethyl)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate?
The IUPAC name of methyl 1-[3,3-dimethylbutanoyl-[[4-[4-(2-methoxyethyl)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate (CID 126718840) is methyl 1-[3,3-dimethylbutanoyl-[[4-[4-(2-methoxyethyl)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate.
What is the SMILES notation for methyl 1-[3,3-dimethylbutanoyl-[[4-[4-(2-methoxyethyl)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate?
The canonical SMILES for methyl 1-[3,3-dimethylbutanoyl-[[4-[4-(2-methoxyethyl)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate is COCCc1ccc(-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-(2-methoxyethyl)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate?
The InChIKey is NJLGLBDXAFCXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O4/c1-33(2,3)21-30(36)35(31-29-15-14-28(32(37)39-5)20-27(29)16-18-34-31)22-24-8-12-26(13-9-24)25-10-6-23(7-11-25)17-19-38-4/h6-16,18,20H,17,19,21-22H2,1-5H3.
What are the key properties of methyl 1-[3,3-dimethylbutanoyl-[[4-[4-(2-methoxyethyl)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate?
methyl 1-[3,3-dimethylbutanoyl-[[4-[4-(2-methoxyethyl)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate has a molecular weight of 524.66 g/mol, XLogP of 6.85, 9 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-(2-methoxyethyl)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate is sourced from PubChem (CID 126718840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).