(3R,4R)-3-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C27H26N2O5 — CID 97264257

IUPAC(3R,4R)-3-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(C(=O)CNC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@H]2c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H26N2O5/c1-29-25(18-10-14-20(34-3)15-11-18)24(21-6-4-5-7-22(21)27(29)32)26(31)28-16-23(30)17-8-12-19(33-2)13-9-17/h4-15,24-25H,16H2,1-3H3,(H,28,31)/t24-,25+/m1/s1
InChIKeyJHAFBHBLAQWAPI-RPBOFIJWSA-N
MW458.51 g/mol
LogP3.61
Rot. Bonds7

About (3R,4R)-3-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-3-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 97264257) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is (3R,4R)-3-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4R)-3-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID97264257
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name(3R,4R)-3-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(C(=O)CNC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@H]2c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H26N2O5/c1-29-25(18-10-14-20(34-3)15-11-18)24(21-6-4-5-7-22(21)27(29)32)26(31)28-16-23(30)17-8-12-19(33-2)13-9-17/h4-15,24-25H,16H2,1-3H3,(H,28,31)/t24-,25+/m1/s1
InChIKeyJHAFBHBLAQWAPI-RPBOFIJWSA-N
XLogP3.61
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 51973492
3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(2-pyrrol-1-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 56763667
(3R,4S)-3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(pyridin-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 51396838
N-[3-(diethylamino)propyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 3239678
3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 4575767
(3R,4R)-N-(4-acetamidophenyl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 51717182
N-(4-acetamidophenyl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 45491079
N-(4-methoxyphenyl)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 56727777
(3S,4S)-N-(3-acetamidophenyl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 51971115
N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 4146152
N-[2-[butyl(ethyl)amino]ethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 5163553
3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 4677298

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3R,4R)-3-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 97264257) is (3R,4R)-3-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3R,4R)-3-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3R,4R)-3-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is COc1ccc(C(=O)CNC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@H]2c2ccc(OC)cc2)cc1.
What is the InChIKey of (3R,4R)-3-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is JHAFBHBLAQWAPI-RPBOFIJWSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-29-25(18-10-14-20(34-3)15-11-18)24(21-6-4-5-7-22(21)27(29)32)26(31)28-16-23(30)17-8-12-19(33-2)13-9-17/h4-15,24-25H,16H2,1-3H3,(H,28,31)/t24-,25+/m1/s1.
What are the key properties of (3R,4R)-3-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
(3R,4R)-3-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 458.51 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 97264257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).