2-[2-[(4-hydroxy-4a,5-dimethyl-2-oxo-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetonitrile

C28H36N2O5 — CID 4318093

IUPAC2-[2-[(4-hydroxy-4a,5-dimethyl-2-oxo-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetonitrile
SMILESCOc1cc2c(cc1OC)C(CC#N)N(CC1C(=O)OC3CC4=CCCC(C)C4(C)C(O)C31)CC2
InChIInChI=1S/C28H36N2O5/c1-16-6-5-7-18-13-24-25(26(31)28(16,18)2)20(27(32)35-24)15-30-11-9-17-12-22(33-3)23(34-4)14-19(17)21(30)8-10-29/h7,12,14,16,20-21,24-26,31H,5-6,8-9,11,13,15H2,1-4H3
InChIKeyAZQZQMGZJQKUPA-UHFFFAOYSA-N
MW480.61 g/mol
LogP3.80
Rot. Bonds5

About 2-[2-[(4-hydroxy-4a,5-dimethyl-2-oxo-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetonitrile

2-[2-[(4-hydroxy-4a,5-dimethyl-2-oxo-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetonitrile (PubChem CID 4318093) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is 2-[2-[(4-hydroxy-4a,5-dimethyl-2-oxo-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-[(4-hydroxy-4a,5-dimethyl-2-oxo-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetonitrile
PubChem CID4318093
Molecular FormulaC28H36N2O5
Molecular Weight480.61 g/mol
Exact Mass480.26
IUPAC Name2-[2-[(4-hydroxy-4a,5-dimethyl-2-oxo-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetonitrile
SMILESCOc1cc2c(cc1OC)C(CC#N)N(CC1C(=O)OC3CC4=CCCC(C)C4(C)C(O)C31)CC2
InChIInChI=1S/C28H36N2O5/c1-16-6-5-7-18-13-24-25(26(31)28(16,18)2)20(27(32)35-24)15-30-11-9-17-12-22(33-3)23(34-4)14-19(17)21(30)8-10-29/h7,12,14,16,20-21,24-26,31H,5-6,8-9,11,13,15H2,1-4H3
InChIKeyAZQZQMGZJQKUPA-UHFFFAOYSA-N
XLogP3.80
TPSA92.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[(4-hydroxy-4a,5-dimethyl-2-oxo-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 4966412
(3S,3aR,4R,4aR,5R,9aR)-4-hydroxy-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 163055851
2-[(1S)-2-[[(3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetonitrile
CID 29145133
(3aS,4S,4aR,5S,9aR)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 131665214
(3R,3aR,4S,4aR,5S,9aR)-3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 163074728
(3S,3aR,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 163076365
(3S,3aS,5R,8aS,9aR)-3-[[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 163143075
2-[6,7-dimethoxy-2-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetonitrile
CID 6735435
2-(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)acetonitrile
CID 19092198
2-[(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 3390089
(3R,3aS,4aR,8aR,9aR)-3-[[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 163075949
(3S,3aS,4aS,8aR,9aR)-3-[[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 163075952

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-hydroxy-4a,5-dimethyl-2-oxo-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetonitrile?
The IUPAC name of 2-[2-[(4-hydroxy-4a,5-dimethyl-2-oxo-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetonitrile (CID 4318093) is 2-[2-[(4-hydroxy-4a,5-dimethyl-2-oxo-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetonitrile.
What is the SMILES notation for 2-[2-[(4-hydroxy-4a,5-dimethyl-2-oxo-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetonitrile?
The canonical SMILES for 2-[2-[(4-hydroxy-4a,5-dimethyl-2-oxo-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetonitrile is COc1cc2c(cc1OC)C(CC#N)N(CC1C(=O)OC3CC4=CCCC(C)C4(C)C(O)C31)CC2.
What is the InChIKey of 2-[2-[(4-hydroxy-4a,5-dimethyl-2-oxo-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetonitrile?
The InChIKey is AZQZQMGZJQKUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O5/c1-16-6-5-7-18-13-24-25(26(31)28(16,18)2)20(27(32)35-24)15-30-11-9-17-12-22(33-3)23(34-4)14-19(17)21(30)8-10-29/h7,12,14,16,20-21,24-26,31H,5-6,8-9,11,13,15H2,1-4H3.
What are the key properties of 2-[2-[(4-hydroxy-4a,5-dimethyl-2-oxo-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetonitrile?
2-[2-[(4-hydroxy-4a,5-dimethyl-2-oxo-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetonitrile has a molecular weight of 480.61 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-hydroxy-4a,5-dimethyl-2-oxo-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetonitrile is sourced from PubChem (CID 4318093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).