methyl 3-[(7-phenylmethoxyisoquinoline-3-carbonyl)amino]-3-(4-phenylphenyl)propanoate

C33H28N2O4 — CID 68870680

IUPACmethyl 3-[(7-phenylmethoxyisoquinoline-3-carbonyl)amino]-3-(4-phenylphenyl)propanoate
SMILESCOC(=O)CC(NC(=O)c1cc2ccc(OCc3ccccc3)cc2cn1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H28N2O4/c1-38-32(36)20-30(26-14-12-25(13-15-26)24-10-6-3-7-11-24)35-33(37)31-19-27-16-17-29(18-28(27)21-34-31)39-22-23-8-4-2-5-9-23/h2-19,21,30H,20,22H2,1H3,(H,35,37)
InChIKeyBBMMDQZBPQXCEL-UHFFFAOYSA-N
MW516.60 g/mol
LogP6.51
Rot. Bonds9

About methyl 3-[(7-phenylmethoxyisoquinoline-3-carbonyl)amino]-3-(4-phenylphenyl)propanoate

methyl 3-[(7-phenylmethoxyisoquinoline-3-carbonyl)amino]-3-(4-phenylphenyl)propanoate (PubChem CID 68870680) has the molecular formula C33H28N2O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is methyl 3-[(7-phenylmethoxyisoquinoline-3-carbonyl)amino]-3-(4-phenylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[(7-phenylmethoxyisoquinoline-3-carbonyl)amino]-3-(4-phenylphenyl)propanoate
PubChem CID68870680
Molecular FormulaC33H28N2O4
Molecular Weight516.60 g/mol
Exact Mass516.20
IUPAC Namemethyl 3-[(7-phenylmethoxyisoquinoline-3-carbonyl)amino]-3-(4-phenylphenyl)propanoate
SMILESCOC(=O)CC(NC(=O)c1cc2ccc(OCc3ccccc3)cc2cn1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H28N2O4/c1-38-32(36)20-30(26-14-12-25(13-15-26)24-10-6-3-7-11-24)35-33(37)31-19-27-16-17-29(18-28(27)21-34-31)39-22-23-8-4-2-5-9-23/h2-19,21,30H,20,22H2,1H3,(H,35,37)
InChIKeyBBMMDQZBPQXCEL-UHFFFAOYSA-N
XLogP6.51
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(7-phenylmethoxyisoquinoline-3-carbonyl)amino]-3-(4-phenylphenyl)propanoate?
The IUPAC name of methyl 3-[(7-phenylmethoxyisoquinoline-3-carbonyl)amino]-3-(4-phenylphenyl)propanoate (CID 68870680) is methyl 3-[(7-phenylmethoxyisoquinoline-3-carbonyl)amino]-3-(4-phenylphenyl)propanoate.
What is the SMILES notation for methyl 3-[(7-phenylmethoxyisoquinoline-3-carbonyl)amino]-3-(4-phenylphenyl)propanoate?
The canonical SMILES for methyl 3-[(7-phenylmethoxyisoquinoline-3-carbonyl)amino]-3-(4-phenylphenyl)propanoate is COC(=O)CC(NC(=O)c1cc2ccc(OCc3ccccc3)cc2cn1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of methyl 3-[(7-phenylmethoxyisoquinoline-3-carbonyl)amino]-3-(4-phenylphenyl)propanoate?
The InChIKey is BBMMDQZBPQXCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N2O4/c1-38-32(36)20-30(26-14-12-25(13-15-26)24-10-6-3-7-11-24)35-33(37)31-19-27-16-17-29(18-28(27)21-34-31)39-22-23-8-4-2-5-9-23/h2-19,21,30H,20,22H2,1H3,(H,35,37).
What are the key properties of methyl 3-[(7-phenylmethoxyisoquinoline-3-carbonyl)amino]-3-(4-phenylphenyl)propanoate?
methyl 3-[(7-phenylmethoxyisoquinoline-3-carbonyl)amino]-3-(4-phenylphenyl)propanoate has a molecular weight of 516.60 g/mol, XLogP of 6.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(7-phenylmethoxyisoquinoline-3-carbonyl)amino]-3-(4-phenylphenyl)propanoate is sourced from PubChem (CID 68870680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).