(3aS,7aR)-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C26H28N2O4 — CID 41173467

IUPAC(3aS,7aR)-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CN1C(=O)[C@H]3CC=CC[C@H]3C1=O)CC2
InChIInChI=1S/C26H28N2O4/c1-31-22-14-18-12-13-27(16-28-25(29)19-10-6-7-11-20(19)26(28)30)24(17-8-4-3-5-9-17)21(18)15-23(22)32-2/h3-9,14-15,19-20,24H,10-13,16H2,1-2H3/t19-,20+,24-/m1/s1
InChIKeyNRCYVMSGZMNVFQ-JXALWOEJSA-N
MW432.52 g/mol
LogP3.56
Rot. Bonds5

About (3aS,7aR)-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aR)-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 41173467) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is (3aS,7aR)-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID41173467
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name(3aS,7aR)-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CN1C(=O)[C@H]3CC=CC[C@H]3C1=O)CC2
InChIInChI=1S/C26H28N2O4/c1-31-22-14-18-12-13-27(16-28-25(29)19-10-6-7-11-20(19)26(28)30)24(17-8-4-3-5-9-17)21(18)15-23(22)32-2/h3-9,14-15,19-20,24H,10-13,16H2,1-2H3/t19-,20+,24-/m1/s1
InChIKeyNRCYVMSGZMNVFQ-JXALWOEJSA-N
XLogP3.56
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3aS,7aR)-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

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Related Compounds

3-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 17474158
2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 51434142
2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-nitroisoindole-1,3-dione
CID 43001031
(1S)-2-benzyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline
CID 25389894
(5R)-3-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 25478161
8-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)octanoic acid
CID 22662976
(1R)-2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylethanol
CID 40758909
(3aR,7aR)-2-[3-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124804953
2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)acetamide
CID 9288622
N-(cyclopropylcarbamoyl)-2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 9288643
6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 11022872
(1S)-2-hept-6-ynyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline
CID 11428474

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 41173467) is (3aS,7aR)-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CN1C(=O)[C@H]3CC=CC[C@H]3C1=O)CC2.
What is the InChIKey of (3aS,7aR)-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is NRCYVMSGZMNVFQ-JXALWOEJSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-31-22-14-18-12-13-27(16-28-25(29)19-10-6-7-11-20(19)26(28)30)24(17-8-4-3-5-9-17)21(18)15-23(22)32-2/h3-9,14-15,19-20,24H,10-13,16H2,1-2H3/t19-,20+,24-/m1/s1.
What are the key properties of (3aS,7aR)-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aR)-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 432.52 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 41173467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).