1-(7-ethenyl-7-methoxy-3-methyl-9-phenylmethoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl)ethanone

C29H33NO4 — CID 123394965

IUPAC1-(7-ethenyl-7-methoxy-3-methyl-9-phenylmethoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl)ethanone
SMILESC=CC1(OC)C(C(C)=O)CC2C3Cc4ccc(OCc5ccccc5)c5c4C2(CCN3C)C1O5
InChIInChI=1S/C29H33NO4/c1-5-29(32-4)21(18(2)31)16-22-23-15-20-11-12-24(33-17-19-9-7-6-8-10-19)26-25(20)28(22,27(29)34-26)13-14-30(23)3/h5-12,21-23,27H,1,13-17H2,2-4H3
InChIKeyMKNALPFKBIBUNH-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.32
Rot. Bonds6

About 1-(7-ethenyl-7-methoxy-3-methyl-9-phenylmethoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl)ethanone

1-(7-ethenyl-7-methoxy-3-methyl-9-phenylmethoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl)ethanone (PubChem CID 123394965) has the molecular formula C29H33NO4 and a molecular weight of 459.59 g/mol. Its IUPAC name is 1-(7-ethenyl-7-methoxy-3-methyl-9-phenylmethoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl)ethanone.

Molecular Properties

Compound Name1-(7-ethenyl-7-methoxy-3-methyl-9-phenylmethoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl)ethanone
PubChem CID123394965
Molecular FormulaC29H33NO4
Molecular Weight459.59 g/mol
Exact Mass459.24
IUPAC Name1-(7-ethenyl-7-methoxy-3-methyl-9-phenylmethoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl)ethanone
SMILESC=CC1(OC)C(C(C)=O)CC2C3Cc4ccc(OCc5ccccc5)c5c4C2(CCN3C)C1O5
InChIInChI=1S/C29H33NO4/c1-5-29(32-4)21(18(2)31)16-22-23-15-20-11-12-24(33-17-19-9-7-6-8-10-19)26-25(20)28(22,27(29)34-26)13-14-30(23)3/h5-12,21-23,27H,1,13-17H2,2-4H3
InChIKeyMKNALPFKBIBUNH-UHFFFAOYSA-N
XLogP4.32
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(7-ethenyl-7-methoxy-3-methyl-9-phenylmethoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl)ethanone with MolForge

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Related Compounds

N-[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-9-phenylmethoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide
CID 69314306
(4R,4aR,12bS)-3-methyl-9-phenylmethoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 20833992
1-[(1R,6R,14R,15R,16S)-15-methoxy-5-methyl-11-phenylmethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
CID 139374336
1-[(1R,6R,14R,15R)-15-methoxy-5-methyl-11-phenylmethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
CID 139374094
acetylene;(6R,7aR)-7-methoxy-3-methyl-9-phenylmethoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carbonitrile
CID 144657628
(4R,4aR,7S,7aR,12bS)-3-methyl-9-phenylmethoxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;propanoic acid
CID 175409669
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-6-(4-phenylbutanoyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 13065552
(4'aS,7'aR)-3'-methyl-9'-phenylmethoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
CID 71150009
(4'R,4'aS,7'aR)-4'a-methoxy-3'-methyl-9'-phenylmethoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]
CID 129172721
1-[(1R,2S,6R,14R,15R)-5-(cyclopropylmethyl)-15-methoxy-11-phenylmethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
CID 151048922
1-[(1S,2R,6S,14S,15S,16R)-5-(cyclopropylmethyl)-15-methoxy-11-phenylmethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
CID 166672854
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;acetic acid
CID 23616866

Frequently Asked Questions

What is the IUPAC name of 1-(7-ethenyl-7-methoxy-3-methyl-9-phenylmethoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl)ethanone?
The IUPAC name of 1-(7-ethenyl-7-methoxy-3-methyl-9-phenylmethoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl)ethanone (CID 123394965) is 1-(7-ethenyl-7-methoxy-3-methyl-9-phenylmethoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl)ethanone.
What is the SMILES notation for 1-(7-ethenyl-7-methoxy-3-methyl-9-phenylmethoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl)ethanone?
The canonical SMILES for 1-(7-ethenyl-7-methoxy-3-methyl-9-phenylmethoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl)ethanone is C=CC1(OC)C(C(C)=O)CC2C3Cc4ccc(OCc5ccccc5)c5c4C2(CCN3C)C1O5.
What is the InChIKey of 1-(7-ethenyl-7-methoxy-3-methyl-9-phenylmethoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl)ethanone?
The InChIKey is MKNALPFKBIBUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO4/c1-5-29(32-4)21(18(2)31)16-22-23-15-20-11-12-24(33-17-19-9-7-6-8-10-19)26-25(20)28(22,27(29)34-26)13-14-30(23)3/h5-12,21-23,27H,1,13-17H2,2-4H3.
What are the key properties of 1-(7-ethenyl-7-methoxy-3-methyl-9-phenylmethoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl)ethanone?
1-(7-ethenyl-7-methoxy-3-methyl-9-phenylmethoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl)ethanone has a molecular weight of 459.59 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-ethenyl-7-methoxy-3-methyl-9-phenylmethoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl)ethanone is sourced from PubChem (CID 123394965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).