propan-2-yl 1-[cyclohexanecarbonyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate

C35H38N2O4 — CID 126718709

IUPACpropan-2-yl 1-[cyclohexanecarbonyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate
SMILESCOc1ccc(-c2ccc(CN(C(=O)C3CCCCC3)c3nccc4cc(C(=O)OC(C)C)ccc34)cc2)cc1C
InChIInChI=1S/C35H38N2O4/c1-23(2)41-35(39)30-14-16-31-29(21-30)18-19-36-33(31)37(34(38)27-8-6-5-7-9-27)22-25-10-12-26(13-11-25)28-15-17-32(40-4)24(3)20-28/h10-21,23,27H,5-9,22H2,1-4H3
InChIKeyQODXXJSYYUUBCV-UHFFFAOYSA-N
MW550.70 g/mol
LogP7.90
Rot. Bonds8

About propan-2-yl 1-[cyclohexanecarbonyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate

propan-2-yl 1-[cyclohexanecarbonyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate (PubChem CID 126718709) has the molecular formula C35H38N2O4 and a molecular weight of 550.70 g/mol. Its IUPAC name is propan-2-yl 1-[cyclohexanecarbonyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-[cyclohexanecarbonyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate
PubChem CID126718709
Molecular FormulaC35H38N2O4
Molecular Weight550.70 g/mol
Exact Mass550.28
IUPAC Namepropan-2-yl 1-[cyclohexanecarbonyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate
SMILESCOc1ccc(-c2ccc(CN(C(=O)C3CCCCC3)c3nccc4cc(C(=O)OC(C)C)ccc34)cc2)cc1C
InChIInChI=1S/C35H38N2O4/c1-23(2)41-35(39)30-14-16-31-29(21-30)18-19-36-33(31)37(34(38)27-8-6-5-7-9-27)22-25-10-12-26(13-11-25)28-15-17-32(40-4)24(3)20-28/h10-21,23,27H,5-9,22H2,1-4H3
InChIKeyQODXXJSYYUUBCV-UHFFFAOYSA-N
XLogP7.90
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.70
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-[cyclohexanecarbonyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate?
The IUPAC name of propan-2-yl 1-[cyclohexanecarbonyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate (CID 126718709) is propan-2-yl 1-[cyclohexanecarbonyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate.
What is the SMILES notation for propan-2-yl 1-[cyclohexanecarbonyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate?
The canonical SMILES for propan-2-yl 1-[cyclohexanecarbonyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate is COc1ccc(-c2ccc(CN(C(=O)C3CCCCC3)c3nccc4cc(C(=O)OC(C)C)ccc34)cc2)cc1C.
What is the InChIKey of propan-2-yl 1-[cyclohexanecarbonyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate?
The InChIKey is QODXXJSYYUUBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O4/c1-23(2)41-35(39)30-14-16-31-29(21-30)18-19-36-33(31)37(34(38)27-8-6-5-7-9-27)22-25-10-12-26(13-11-25)28-15-17-32(40-4)24(3)20-28/h10-21,23,27H,5-9,22H2,1-4H3.
What are the key properties of propan-2-yl 1-[cyclohexanecarbonyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate?
propan-2-yl 1-[cyclohexanecarbonyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate has a molecular weight of 550.70 g/mol, XLogP of 7.90, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-[cyclohexanecarbonyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate is sourced from PubChem (CID 126718709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).