(3S,4R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C33H30N2O6 — CID 94850551

IUPAC(3S,4R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc([C@@H]2[C@H](C(=O)NC[C@@H]3COc4ccccc4O3)c3ccccc3C(=O)N2c2ccc(OC)cc2)cc1
InChIInChI=1S/C33H30N2O6/c1-38-23-15-11-21(12-16-23)31-30(32(36)34-19-25-20-40-28-9-5-6-10-29(28)41-25)26-7-3-4-8-27(26)33(37)35(31)22-13-17-24(39-2)18-14-22/h3-18,25,30-31H,19-20H2,1-2H3,(H,34,36)/t25-,30-,31-/m1/s1
InChIKeyXZQRFLPYPJNURK-KVXGTOJUSA-N
MW550.61 g/mol
LogP5.15
Rot. Bonds7

About (3S,4R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

(3S,4R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 94850551) has the molecular formula C33H30N2O6 and a molecular weight of 550.61 g/mol. Its IUPAC name is (3S,4R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID94850551
Molecular FormulaC33H30N2O6
Molecular Weight550.61 g/mol
Exact Mass550.21
IUPAC Name(3S,4R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc([C@@H]2[C@H](C(=O)NC[C@@H]3COc4ccccc4O3)c3ccccc3C(=O)N2c2ccc(OC)cc2)cc1
InChIInChI=1S/C33H30N2O6/c1-38-23-15-11-21(12-16-23)31-30(32(36)34-19-25-20-40-28-9-5-6-10-29(28)41-25)26-7-3-4-8-27(26)33(37)35(31)22-13-17-24(39-2)18-14-22/h3-18,25,30-31H,19-20H2,1-2H3,(H,34,36)/t25-,30-,31-/m1/s1
InChIKeyXZQRFLPYPJNURK-KVXGTOJUSA-N
XLogP5.15
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.61
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,4R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide with MolForge

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Related Compounds

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
(3R,4R)-2,3-bis(4-methoxyphenyl)-N,N-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 129160416
(3R,4S)-2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 51387064
(3S,4R)-N-[4-(dimethylamino)phenyl]-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 51664977
2-(4-methoxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 118560901
(2S,3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methoxyphenyl)-6-oxo-1-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide
CID 98186492
N-(3,4-dimethoxyphenyl)-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 22334189
(3S,4R)-3-(4-methoxyphenyl)-2-(4-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 8003279
(3R,4S)-2-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 51682482
2-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 4583014
sodium (3R,4S)-2-(4-methoxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate
CID 129160423

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3S,4R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 94850551) is (3S,4R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3S,4R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3S,4R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is COc1ccc([C@@H]2[C@H](C(=O)NC[C@@H]3COc4ccccc4O3)c3ccccc3C(=O)N2c2ccc(OC)cc2)cc1.
What is the InChIKey of (3S,4R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is XZQRFLPYPJNURK-KVXGTOJUSA-N. The full InChI is InChI=1S/C33H30N2O6/c1-38-23-15-11-21(12-16-23)31-30(32(36)34-19-25-20-40-28-9-5-6-10-29(28)41-25)26-7-3-4-8-27(26)33(37)35(31)22-13-17-24(39-2)18-14-22/h3-18,25,30-31H,19-20H2,1-2H3,(H,34,36)/t25-,30-,31-/m1/s1.
What are the key properties of (3S,4R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
(3S,4R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 550.61 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 94850551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).