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

C34H38N2O3 — CID 139393652

IUPACethyl 1-[cyclohexylmethyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate
SMILESCCOC(=O)c1ccc2c(N(Cc3ccc(-c4ccc(OC)c(C)c4)cc3)CC3CCCCC3)nccc2c1
InChIInChI=1S/C34H38N2O3/c1-4-39-34(37)30-14-16-31-29(21-30)18-19-35-33(31)36(22-25-8-6-5-7-9-25)23-26-10-12-27(13-11-26)28-15-17-32(38-3)24(2)20-28/h10-21,25H,4-9,22-23H2,1-3H3
InChIKeyHZOUZXHFEWPTPO-UHFFFAOYSA-N
MW522.69 g/mol
LogP7.98
Rot. Bonds9

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

ethyl 1-[cyclohexylmethyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate (PubChem CID 139393652) has the molecular formula C34H38N2O3 and a molecular weight of 522.69 g/mol. Its IUPAC name is ethyl 1-[cyclohexylmethyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate.

Molecular Properties

Compound Nameethyl 1-[cyclohexylmethyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate
PubChem CID139393652
Molecular FormulaC34H38N2O3
Molecular Weight522.69 g/mol
Exact Mass522.29
IUPAC Nameethyl 1-[cyclohexylmethyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate
SMILESCCOC(=O)c1ccc2c(N(Cc3ccc(-c4ccc(OC)c(C)c4)cc3)CC3CCCCC3)nccc2c1
InChIInChI=1S/C34H38N2O3/c1-4-39-34(37)30-14-16-31-29(21-30)18-19-35-33(31)36(22-25-8-6-5-7-9-25)23-26-10-12-27(13-11-26)28-15-17-32(38-3)24(2)20-28/h10-21,25H,4-9,22-23H2,1-3H3
InChIKeyHZOUZXHFEWPTPO-UHFFFAOYSA-N
XLogP7.98
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[cyclohexylmethyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate?
The IUPAC name of ethyl 1-[cyclohexylmethyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate (CID 139393652) is ethyl 1-[cyclohexylmethyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate.
What is the SMILES notation for ethyl 1-[cyclohexylmethyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate?
The canonical SMILES for ethyl 1-[cyclohexylmethyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate is CCOC(=O)c1ccc2c(N(Cc3ccc(-c4ccc(OC)c(C)c4)cc3)CC3CCCCC3)nccc2c1.
What is the InChIKey of ethyl 1-[cyclohexylmethyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate?
The InChIKey is HZOUZXHFEWPTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O3/c1-4-39-34(37)30-14-16-31-29(21-30)18-19-35-33(31)36(22-25-8-6-5-7-9-25)23-26-10-12-27(13-11-26)28-15-17-32(38-3)24(2)20-28/h10-21,25H,4-9,22-23H2,1-3H3.
What are the key properties of ethyl 1-[cyclohexylmethyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate?
ethyl 1-[cyclohexylmethyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate has a molecular weight of 522.69 g/mol, XLogP of 7.98, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[cyclohexylmethyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate is sourced from PubChem (CID 139393652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).