(4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-methoxy-7a-methyl-4a-(3-phenylpropoxy)-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

C31H37NO4 — CID 10368193

IUPAC(4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-methoxy-7a-methyl-4a-(3-phenylpropoxy)-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESCOc1ccc2c3c1O[C@@]1(C)C(=O)CC[C@@]4(OCCCc5ccccc5)C(C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C31H37NO4/c1-29-26(33)14-15-31(35-18-6-9-21-7-4-3-5-8-21)25-19-23-12-13-24(34-2)28(36-29)27(23)30(29,31)16-17-32(25)20-22-10-11-22/h3-5,7-8,12-13,22,25H,6,9-11,14-20H2,1-2H3/t25?,29-,30-,31+/m0/s1
InChIKeyRSPOZANICXFHEK-XJHIRHBFSA-N
MW487.64 g/mol
LogP4.88
Rot. Bonds8

About (4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-methoxy-7a-methyl-4a-(3-phenylpropoxy)-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

(4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-methoxy-7a-methyl-4a-(3-phenylpropoxy)-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (PubChem CID 10368193) has the molecular formula C31H37NO4 and a molecular weight of 487.64 g/mol. Its IUPAC name is (4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-methoxy-7a-methyl-4a-(3-phenylpropoxy)-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.

Molecular Properties

Compound Name(4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-methoxy-7a-methyl-4a-(3-phenylpropoxy)-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
PubChem CID10368193
Molecular FormulaC31H37NO4
Molecular Weight487.64 g/mol
Exact Mass487.27
IUPAC Name(4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-methoxy-7a-methyl-4a-(3-phenylpropoxy)-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESCOc1ccc2c3c1O[C@@]1(C)C(=O)CC[C@@]4(OCCCc5ccccc5)C(C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C31H37NO4/c1-29-26(33)14-15-31(35-18-6-9-21-7-4-3-5-8-21)25-19-23-12-13-24(34-2)28(36-29)27(23)30(29,31)16-17-32(25)20-22-10-11-22/h3-5,7-8,12-13,22,25H,6,9-11,14-20H2,1-2H3/t25?,29-,30-,31+/m0/s1
InChIKeyRSPOZANICXFHEK-XJHIRHBFSA-N
XLogP4.88
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.64
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-methoxy-7a-methyl-4a-(3-phenylpropoxy)-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one with MolForge

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Related Compounds

(4R,7aR,12bR)-3-(cyclopropylmethyl)-9-methoxy-7a-methyl-4a-propoxy-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 69036845
(4R,7aR,12bR)-4a-ethoxy-9-methoxy-7a-methyl-3-(2-phenylethyl)-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 69040721
(4R,4aS,7aR,12bR)-3-ethyl-9-hydroxy-7a-methyl-4a-(3-phenylpropoxy)-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68541182
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-4a-(3-phenylpropoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride
CID 68540912
(4R,4aS,7aR,12bR)-9-hydroxy-3,7a-dimethyl-4a-(3-phenylpropoxy)-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrobromide
CID 68541575
(4R,4aS,12bR)-9-hydroxy-3,7a-dimethyl-4a-(3-phenylpropoxy)-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrobromide
CID 68541581
(7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-(3-phenylpropoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 122630009
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-(3-phenylpropoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride
CID 68537332
(4R,4aS,7aR,12bS)-9-methoxy-4a-(3-phenylpropoxy)-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68541538
(1R,9S,10S)-17-(cyclopropylmethyl)-4-hydroxy-3-methoxy-10-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 21456735
(1R,2S,13R)-22-(cyclopropylmethyl)-2-ethoxy-13-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-16-ol
CID 10434211
(4R,4aS,7aR,12bS)-3-ethyl-9-hydroxy-4a-(3-phenylpropoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68537497

Frequently Asked Questions

What is the IUPAC name of (4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-methoxy-7a-methyl-4a-(3-phenylpropoxy)-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The IUPAC name of (4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-methoxy-7a-methyl-4a-(3-phenylpropoxy)-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (CID 10368193) is (4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-methoxy-7a-methyl-4a-(3-phenylpropoxy)-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.
What is the SMILES notation for (4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-methoxy-7a-methyl-4a-(3-phenylpropoxy)-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The canonical SMILES for (4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-methoxy-7a-methyl-4a-(3-phenylpropoxy)-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is COc1ccc2c3c1O[C@@]1(C)C(=O)CC[C@@]4(OCCCc5ccccc5)C(C2)N(CC2CC2)CC[C@]314.
What is the InChIKey of (4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-methoxy-7a-methyl-4a-(3-phenylpropoxy)-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The InChIKey is RSPOZANICXFHEK-XJHIRHBFSA-N. The full InChI is InChI=1S/C31H37NO4/c1-29-26(33)14-15-31(35-18-6-9-21-7-4-3-5-8-21)25-19-23-12-13-24(34-2)28(36-29)27(23)30(29,31)16-17-32(25)20-22-10-11-22/h3-5,7-8,12-13,22,25H,6,9-11,14-20H2,1-2H3/t25?,29-,30-,31+/m0/s1.
What are the key properties of (4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-methoxy-7a-methyl-4a-(3-phenylpropoxy)-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
(4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-methoxy-7a-methyl-4a-(3-phenylpropoxy)-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one has a molecular weight of 487.64 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-methoxy-7a-methyl-4a-(3-phenylpropoxy)-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is sourced from PubChem (CID 10368193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).