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

C32H32N2O4 — CID 126718834

IUPACmethyl 1-[cyclopentanecarbonyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(N(Cc3ccc(-c4ccc(OC)c(C)c4)cc3)C(=O)C3CCCC3)nccc2c1
InChIInChI=1S/C32H32N2O4/c1-21-18-25(13-15-29(21)37-2)23-10-8-22(9-11-23)20-34(31(35)24-6-4-5-7-24)30-28-14-12-27(32(36)38-3)19-26(28)16-17-33-30/h8-19,24H,4-7,20H2,1-3H3
InChIKeyBOPRSWOBRKFKBL-UHFFFAOYSA-N
MW508.62 g/mol
LogP6.73
Rot. Bonds7

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

methyl 1-[cyclopentanecarbonyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate (PubChem CID 126718834) has the molecular formula C32H32N2O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is methyl 1-[cyclopentanecarbonyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[cyclopentanecarbonyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate
PubChem CID126718834
Molecular FormulaC32H32N2O4
Molecular Weight508.62 g/mol
Exact Mass508.24
IUPAC Namemethyl 1-[cyclopentanecarbonyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(N(Cc3ccc(-c4ccc(OC)c(C)c4)cc3)C(=O)C3CCCC3)nccc2c1
InChIInChI=1S/C32H32N2O4/c1-21-18-25(13-15-29(21)37-2)23-10-8-22(9-11-23)20-34(31(35)24-6-4-5-7-24)30-28-14-12-27(32(36)38-3)19-26(28)16-17-33-30/h8-19,24H,4-7,20H2,1-3H3
InChIKeyBOPRSWOBRKFKBL-UHFFFAOYSA-N
XLogP6.73
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[cyclopentanecarbonyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate?
The IUPAC name of methyl 1-[cyclopentanecarbonyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate (CID 126718834) is methyl 1-[cyclopentanecarbonyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate.
What is the SMILES notation for methyl 1-[cyclopentanecarbonyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate?
The canonical SMILES for methyl 1-[cyclopentanecarbonyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate is COC(=O)c1ccc2c(N(Cc3ccc(-c4ccc(OC)c(C)c4)cc3)C(=O)C3CCCC3)nccc2c1.
What is the InChIKey of methyl 1-[cyclopentanecarbonyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate?
The InChIKey is BOPRSWOBRKFKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O4/c1-21-18-25(13-15-29(21)37-2)23-10-8-22(9-11-23)20-34(31(35)24-6-4-5-7-24)30-28-14-12-27(32(36)38-3)19-26(28)16-17-33-30/h8-19,24H,4-7,20H2,1-3H3.
What are the key properties of methyl 1-[cyclopentanecarbonyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate?
methyl 1-[cyclopentanecarbonyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate has a molecular weight of 508.62 g/mol, XLogP of 6.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[cyclopentanecarbonyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate is sourced from PubChem (CID 126718834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).