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

C31H38NO4+ — CID 10394028

IUPAC(3R,4aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-methyl-4a-(3-phenylpropoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
SMILESCOc1ccc2c3c1OC1C(=O)CC[C@@]4(OCCCc5ccccc5)C(C2)[N@@+](C)(CC2CC2)CC[C@]314
InChIInChI=1S/C31H38NO4/c1-32(20-22-10-11-22)17-16-30-27-23-12-13-25(34-2)28(27)36-29(30)24(33)14-15-31(30,26(32)19-23)35-18-6-9-21-7-4-3-5-8-21/h3-5,7-8,12-13,22,26,29H,6,9-11,14-20H2,1-2H3/q+1/t26?,29?,30-,31+,32+/m0/s1
InChIKeyCJAYNSSSWQHHQB-NFQKPHEPSA-N
MW488.65 g/mol
LogP4.63
Rot. Bonds8

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

(3R,4aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-methyl-4a-(3-phenylpropoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one (PubChem CID 10394028) has the molecular formula C31H38NO4+ and a molecular weight of 488.65 g/mol. Its IUPAC name is (3R,4aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-methyl-4a-(3-phenylpropoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one.

Molecular Properties

Compound Name(3R,4aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-methyl-4a-(3-phenylpropoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
PubChem CID10394028
Molecular FormulaC31H38NO4+
Molecular Weight488.65 g/mol
Exact Mass488.28
IUPAC Name(3R,4aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-methyl-4a-(3-phenylpropoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
SMILESCOc1ccc2c3c1OC1C(=O)CC[C@@]4(OCCCc5ccccc5)C(C2)[N@@+](C)(CC2CC2)CC[C@]314
InChIInChI=1S/C31H38NO4/c1-32(20-22-10-11-22)17-16-30-27-23-12-13-25(34-2)28(27)36-29(30)24(33)14-15-31(30,26(32)19-23)35-18-6-9-21-7-4-3-5-8-21/h3-5,7-8,12-13,22,26,29H,6,9-11,14-20H2,1-2H3/q+1/t26?,29?,30-,31+,32+/m0/s1
InChIKeyCJAYNSSSWQHHQB-NFQKPHEPSA-N
XLogP4.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.65
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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

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Related Compounds

(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,12bS)-9-methoxy-4a-(3-phenylpropoxy)-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68535835
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-4a-(3-phenylpropoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;but-2-yne
CID 159707520
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide
CID 131872788
(4R,7aS,12bS)-3-(cyclopropylmethyl)-3-methyl-9-phenylmethoxy-4a-(3-phenylpropoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium;trifluoromethanesulfonate
CID 87581718
(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
(3R,4aS,12bS)-4a-[(4-chlorophenyl)methoxy]-3-(cyclopropylmethyl)-9-hydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 10326363
(3R,4R,4aS,7aR,12bS)-9-hydroxy-4a-methoxy-3-methyl-3-(2-phenylethyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide
CID 86600289
(3S,4aS,12bS)-9-hydroxy-4a-methoxy-3-methyl-3-(2-phenylethyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide
CID 10460149
(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,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-4a-phenylmethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 87581483
(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

Frequently Asked Questions

What is the IUPAC name of (3R,4aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-methyl-4a-(3-phenylpropoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one?
The IUPAC name of (3R,4aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-methyl-4a-(3-phenylpropoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one (CID 10394028) is (3R,4aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-methyl-4a-(3-phenylpropoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one.
What is the SMILES notation for (3R,4aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-methyl-4a-(3-phenylpropoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one?
The canonical SMILES for (3R,4aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-methyl-4a-(3-phenylpropoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one is COc1ccc2c3c1OC1C(=O)CC[C@@]4(OCCCc5ccccc5)C(C2)[N@@+](C)(CC2CC2)CC[C@]314.
What is the InChIKey of (3R,4aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-methyl-4a-(3-phenylpropoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one?
The InChIKey is CJAYNSSSWQHHQB-NFQKPHEPSA-N. The full InChI is InChI=1S/C31H38NO4/c1-32(20-22-10-11-22)17-16-30-27-23-12-13-25(34-2)28(27)36-29(30)24(33)14-15-31(30,26(32)19-23)35-18-6-9-21-7-4-3-5-8-21/h3-5,7-8,12-13,22,26,29H,6,9-11,14-20H2,1-2H3/q+1/t26?,29?,30-,31+,32+/m0/s1.
What are the key properties of (3R,4aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-methyl-4a-(3-phenylpropoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one?
(3R,4aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-methyl-4a-(3-phenylpropoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one has a molecular weight of 488.65 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-methyl-4a-(3-phenylpropoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one is sourced from PubChem (CID 10394028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).