(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

C28H32N2O5 — CID 124804953

IUPAC(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
SMILESCOc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)CCN1C(=O)[C@@H]3CCCC[C@H]3C1=O)CC2
InChIInChI=1S/C28H32N2O5/c1-34-23-16-19-12-14-29(26(18-8-4-3-5-9-18)22(19)17-24(23)35-2)25(31)13-15-30-27(32)20-10-6-7-11-21(20)28(30)33/h3-5,8-9,16-17,20-21,26H,6-7,10-15H2,1-2H3/t20-,21-,26+/m1/s1
InChIKeyXOSNVWHDJXXTFT-YPCDYVTLSA-N
MW476.57 g/mol
LogP3.74
Rot. Bonds6

About (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

(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 (PubChem CID 124804953) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124804953
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name(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
SMILESCOc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)CCN1C(=O)[C@@H]3CCCC[C@H]3C1=O)CC2
InChIInChI=1S/C28H32N2O5/c1-34-23-16-19-12-14-29(26(18-8-4-3-5-9-18)22(19)17-24(23)35-2)25(31)13-15-30-27(32)20-10-6-7-11-21(20)28(30)33/h3-5,8-9,16-17,20-21,26H,6-7,10-15H2,1-2H3/t20-,21-,26+/m1/s1
InChIKeyXOSNVWHDJXXTFT-YPCDYVTLSA-N
XLogP3.74
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylsulfanylpropan-1-one
CID 112793788
1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
CID 92760085
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4869004
1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
CID 2442883
1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
CID 2442879
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbutan-1-one
CID 24685631
1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2,4,6-trimethylphenyl)propan-1-one
CID 71231390
(1S)-N-[3-(cycloheptylamino)-3-oxopropyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 41010137
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-phenyl-1H-pyrrol-2-yl)propan-1-one
CID 55910216
cis-(1R,2S)-2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate
CID 11876939
6,7-dimethoxy-1-phenyl-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 42599232
1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-thiophen-2-ylethanone
CID 9107426

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)CCN1C(=O)[C@@H]3CCCC[C@H]3C1=O)CC2.
What is the InChIKey of (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?
The InChIKey is XOSNVWHDJXXTFT-YPCDYVTLSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-34-23-16-19-12-14-29(26(18-8-4-3-5-9-18)22(19)17-24(23)35-2)25(31)13-15-30-27(32)20-10-6-7-11-21(20)28(30)33/h3-5,8-9,16-17,20-21,26H,6-7,10-15H2,1-2H3/t20-,21-,26+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 476.57 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124804953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).