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

C28H36N2O4 — CID 29145133

IUPAC2-[(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
SMILESCOc1cc2c(cc1OC)[C@H](CC#N)N(C[C@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@@H]31)CC2
InChIInChI=1S/C28H36N2O4/c1-17-6-5-9-28(2)15-26-20(13-22(17)28)21(27(31)34-26)16-30-11-8-18-12-24(32-3)25(33-4)14-19(18)23(30)7-10-29/h12-14,17,20-21,23,26H,5-9,11,15-16H2,1-4H3/t17-,20+,21+,23-,26+,28+/m0/s1
InChIKeyBLVNXMPBYFIFNR-SJAGSUDHSA-N
MW464.61 g/mol
LogP4.83
Rot. Bonds5

About 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

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 (PubChem CID 29145133) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID29145133
Molecular FormulaC28H36N2O4
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC Name2-[(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
SMILESCOc1cc2c(cc1OC)[C@H](CC#N)N(C[C@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@@H]31)CC2
InChIInChI=1S/C28H36N2O4/c1-17-6-5-9-28(2)15-26-20(13-22(17)28)21(27(31)34-26)16-30-11-8-18-12-24(32-3)25(33-4)14-19(18)23(30)7-10-29/h12-14,17,20-21,23,26H,5-9,11,15-16H2,1-4H3/t17-,20+,21+,23-,26+,28+/m0/s1
InChIKeyBLVNXMPBYFIFNR-SJAGSUDHSA-N
XLogP4.83
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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-[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
(3S,3aR,5S,8aR,9aR)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 6572733
(3S,3aR,5S,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 40825612
(3R,3aR,5S,8aR,9aR)-3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 7069175
(3S,3aR,5S,8aR,9aR)-3-[[(2,5-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 28923832
(3S,3aS,5S,8aR,9aR)-3-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 163078479
(3R,3aS,5R,8aS,9aR)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 163014437
(3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[(2-morpholin-4-ylethylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11874263
(3S,3aR,5S,8aR,9aR)-3-[(4-benzyl-4-hydroxypiperidin-1-yl)methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11876792
(3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11872718
(3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11872273

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(cc1OC)[C@H](CC#N)N(C[C@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@@H]31)CC2.
What is the InChIKey of 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?
The InChIKey is BLVNXMPBYFIFNR-SJAGSUDHSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-17-6-5-9-28(2)15-26-20(13-22(17)28)21(27(31)34-26)16-30-11-8-18-12-24(32-3)25(33-4)14-19(18)23(30)7-10-29/h12-14,17,20-21,23,26H,5-9,11,15-16H2,1-4H3/t17-,20+,21+,23-,26+,28+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 464.61 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 29145133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).