(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

C26H29NO4 — CID 68535835

IUPAC(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
SMILESCOc1ccc2c3c1OC1C(=O)CC[C@@]4(OCCCc5ccccc5)[C@@H](C2)NCC[C@]314
InChIInChI=1S/C26H29NO4/c1-29-20-10-9-18-16-21-26(30-15-5-8-17-6-3-2-4-7-17)12-11-19(28)24-25(26,13-14-27-21)22(18)23(20)31-24/h2-4,6-7,9-10,21,24,27H,5,8,11-16H2,1H3/t21-,24?,25+,26-/m1/s1
InChIKeyYOKBJHKDNLNKCV-RPOLDZMGSA-N
MW419.52 g/mol
LogP3.36
Rot. Bonds6

About (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

(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 (PubChem CID 68535835) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID68535835
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name(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
SMILESCOc1ccc2c3c1OC1C(=O)CC[C@@]4(OCCCc5ccccc5)[C@@H](C2)NCC[C@]314
InChIInChI=1S/C26H29NO4/c1-29-20-10-9-18-16-21-26(30-15-5-8-17-6-3-2-4-7-17)12-11-19(28)24-25(26,13-14-27-21)22(18)23(20)31-24/h2-4,6-7,9-10,21,24,27H,5,8,11-16H2,1H3/t21-,24?,25+,26-/m1/s1
InChIKeyYOKBJHKDNLNKCV-RPOLDZMGSA-N
XLogP3.36
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(4R,4aS,12bS)-4a-(3-phenylpropoxy)-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68541638
(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,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)-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
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 5489120
(4aR,7aS,12bR)-4a-hydroxy-9-methoxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59270417
(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
(4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-(2-phenylethyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 69301035
(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
(4S,4aR,7aS)-3-benzyl-4a-hydroxy-9-methoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 126538723
(1R,9R)-10-(3-phenylpropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
CID 90011042

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c3c1OC1C(=O)CC[C@@]4(OCCCc5ccccc5)[C@@H](C2)NCC[C@]314.
What is the InChIKey of (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?
The InChIKey is YOKBJHKDNLNKCV-RPOLDZMGSA-N. The full InChI is InChI=1S/C26H29NO4/c1-29-20-10-9-18-16-21-26(30-15-5-8-17-6-3-2-4-7-17)12-11-19(28)24-25(26,13-14-27-21)22(18)23(20)31-24/h2-4,6-7,9-10,21,24,27H,5,8,11-16H2,1H3/t21-,24?,25+,26-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 419.52 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 68535835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).