ethyl 2-[[(3R,4R)-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate

C33H30N2O6 — CID 98177826

IUPACethyl 2-[[(3R,4R)-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)[C@@H]1c2ccccc2C(=O)N(c2ccc(OC)cc2)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C33H30N2O6/c1-4-41-33(38)27-11-7-8-12-28(27)34-31(36)29-25-9-5-6-10-26(25)32(37)35(22-15-19-24(40-3)20-16-22)30(29)21-13-17-23(39-2)18-14-21/h5-20,29-30H,4H2,1-3H3,(H,34,36)/t29-,30+/m1/s1
InChIKeySGKPJJRICFZXDL-IHLOFXLRSA-N
MW550.61 g/mol
LogP6.00
Rot. Bonds8

About ethyl 2-[[(3R,4R)-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate

ethyl 2-[[(3R,4R)-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate (PubChem CID 98177826) has the molecular formula C33H30N2O6 and a molecular weight of 550.61 g/mol. Its IUPAC name is ethyl 2-[[(3R,4R)-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[(3R,4R)-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate
PubChem CID98177826
Molecular FormulaC33H30N2O6
Molecular Weight550.61 g/mol
Exact Mass550.21
IUPAC Nameethyl 2-[[(3R,4R)-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)[C@@H]1c2ccccc2C(=O)N(c2ccc(OC)cc2)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C33H30N2O6/c1-4-41-33(38)27-11-7-8-12-28(27)34-31(36)29-25-9-5-6-10-26(25)32(37)35(22-15-19-24(40-3)20-16-22)30(29)21-13-17-23(39-2)18-14-21/h5-20,29-30H,4H2,1-3H3,(H,34,36)/t29-,30+/m1/s1
InChIKeySGKPJJRICFZXDL-IHLOFXLRSA-N
XLogP6.00
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.61
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[(3R,4R)-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate
CID 4141258
2-(4-methoxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 118560901
N-(3,4-dimethoxyphenyl)-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 22334189
ethyl 4-[2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperazine-1-carboxylate
CID 45105969
(3S,4R)-N-[4-(dimethylamino)phenyl]-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 51664977
3-(4-methoxyphenyl)-N-(6-methyl-2-pyridinyl)-1-oxo-2-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 129160428
methyl 2-[[2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate
CID 15994108
2,3-bis(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 15995070
(3R,4S)-2,3-bis(4-methoxyphenyl)-1-oxo-N-(pyridin-4-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 92945843
(3S,4R)-3-(4-methoxyphenyl)-2-(4-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 8003279
(3R,4R)-2,3-bis(4-methoxyphenyl)-N,N-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 129160416
ethyl 2-[[2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate
CID 22549255

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3R,4R)-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[(3R,4R)-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate (CID 98177826) is ethyl 2-[[(3R,4R)-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[(3R,4R)-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[(3R,4R)-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)[C@@H]1c2ccccc2C(=O)N(c2ccc(OC)cc2)[C@H]1c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[[(3R,4R)-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate?
The InChIKey is SGKPJJRICFZXDL-IHLOFXLRSA-N. The full InChI is InChI=1S/C33H30N2O6/c1-4-41-33(38)27-11-7-8-12-28(27)34-31(36)29-25-9-5-6-10-26(25)32(37)35(22-15-19-24(40-3)20-16-22)30(29)21-13-17-23(39-2)18-14-21/h5-20,29-30H,4H2,1-3H3,(H,34,36)/t29-,30+/m1/s1.
What are the key properties of ethyl 2-[[(3R,4R)-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate?
ethyl 2-[[(3R,4R)-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate has a molecular weight of 550.61 g/mol, XLogP of 6.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(3R,4R)-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate is sourced from PubChem (CID 98177826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).