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

C34H36N2O4 — CID 126718710

IUPACethyl 1-[cyclohexanecarbonyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate
SMILESCCOC(=O)c1ccc2c(N(Cc3ccc(-c4ccc(OC)c(C)c4)cc3)C(=O)C3CCCCC3)nccc2c1
InChIInChI=1S/C34H36N2O4/c1-4-40-34(38)29-14-16-30-28(21-29)18-19-35-32(30)36(33(37)26-8-6-5-7-9-26)22-24-10-12-25(13-11-24)27-15-17-31(39-3)23(2)20-27/h10-21,26H,4-9,22H2,1-3H3
InChIKeyBDCUPNGEGRKMSC-UHFFFAOYSA-N
MW536.67 g/mol
LogP7.51
Rot. Bonds8

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

ethyl 1-[cyclohexanecarbonyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate (PubChem CID 126718710) has the molecular formula C34H36N2O4 and a molecular weight of 536.67 g/mol. Its IUPAC name is ethyl 1-[cyclohexanecarbonyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate.

Molecular Properties

Compound Nameethyl 1-[cyclohexanecarbonyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate
PubChem CID126718710
Molecular FormulaC34H36N2O4
Molecular Weight536.67 g/mol
Exact Mass536.27
IUPAC Nameethyl 1-[cyclohexanecarbonyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate
SMILESCCOC(=O)c1ccc2c(N(Cc3ccc(-c4ccc(OC)c(C)c4)cc3)C(=O)C3CCCCC3)nccc2c1
InChIInChI=1S/C34H36N2O4/c1-4-40-34(38)29-14-16-30-28(21-29)18-19-35-32(30)36(33(37)26-8-6-5-7-9-26)22-24-10-12-25(13-11-24)27-15-17-31(39-3)23(2)20-27/h10-21,26H,4-9,22H2,1-3H3
InChIKeyBDCUPNGEGRKMSC-UHFFFAOYSA-N
XLogP7.51
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.67
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[cyclohexanecarbonyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[cyclohexanecarbonyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate?
The IUPAC name of ethyl 1-[cyclohexanecarbonyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate (CID 126718710) is ethyl 1-[cyclohexanecarbonyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate.
What is the SMILES notation for ethyl 1-[cyclohexanecarbonyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate?
The canonical SMILES for ethyl 1-[cyclohexanecarbonyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate is CCOC(=O)c1ccc2c(N(Cc3ccc(-c4ccc(OC)c(C)c4)cc3)C(=O)C3CCCCC3)nccc2c1.
What is the InChIKey of ethyl 1-[cyclohexanecarbonyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate?
The InChIKey is BDCUPNGEGRKMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O4/c1-4-40-34(38)29-14-16-30-28(21-29)18-19-35-32(30)36(33(37)26-8-6-5-7-9-26)22-24-10-12-25(13-11-24)27-15-17-31(39-3)23(2)20-27/h10-21,26H,4-9,22H2,1-3H3.
What are the key properties of ethyl 1-[cyclohexanecarbonyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate?
ethyl 1-[cyclohexanecarbonyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate has a molecular weight of 536.67 g/mol, XLogP of 7.51, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[cyclohexanecarbonyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate is sourced from PubChem (CID 126718710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).