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

C28H30N2O3 — CID 144657628

IUPACacetylene;(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
SMILESC#C.COC1[C@@H](C#N)CC2C3Cc4ccc(OCc5ccccc5)c5c4C2(CCN3C)[C@H]1O5
InChIInChI=1S/C26H28N2O3.C2H2/c1-28-11-10-26-19-12-18(14-27)23(29-2)25(26)31-24-21(30-15-16-6-4-3-5-7-16)9-8-17(22(24)26)13-20(19)28;1-2/h3-9,18-20,23,25H,10-13,15H2,1-2H3;1-2H/t18-,19?,20?,23?,25+,26?;/m1./s1
InChIKeyOKNAHWSBVXJFRX-SMIRQOJJSA-N
MW442.56 g/mol
LogP3.95
Rot. Bonds4

About 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

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 (PubChem CID 144657628) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameacetylene;(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
PubChem CID144657628
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Nameacetylene;(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
SMILESC#C.COC1[C@@H](C#N)CC2C3Cc4ccc(OCc5ccccc5)c5c4C2(CCN3C)[C@H]1O5
InChIInChI=1S/C26H28N2O3.C2H2/c1-28-11-10-26-19-12-18(14-27)23(29-2)25(26)31-24-21(30-15-16-6-4-3-5-7-16)9-8-17(22(24)26)13-20(19)28;1-2/h3-9,18-20,23,25H,10-13,15H2,1-2H3;1-2H/t18-,19?,20?,23?,25+,26?;/m1./s1
InChIKeyOKNAHWSBVXJFRX-SMIRQOJJSA-N
XLogP3.95
TPSA54.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(4R,6R,7S,7aR,12bS)-7,9-dimethoxy-3,6-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 163835156
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
(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
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
methyl 2-[7,9-dimethoxy-6-(phenylmethoxymethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]acetate
CID 123901376
ethane;9-ethoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 161490309
(7aR)-7-methoxy-3,4,12-trimethyl-9-phenylmethoxy-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinoline
CID 144657625
(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;acetic acid
CID 20833307
(12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 169451473
(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
(4R,4aR,7aR,12bS)-6-bromo-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 151318673

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#C.COC1[C@@H](C#N)CC2C3Cc4ccc(OCc5ccccc5)c5c4C2(CCN3C)[C@H]1O5.
What is the InChIKey of 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?
The InChIKey is OKNAHWSBVXJFRX-SMIRQOJJSA-N. The full InChI is InChI=1S/C26H28N2O3.C2H2/c1-28-11-10-26-19-12-18(14-27)23(29-2)25(26)31-24-21(30-15-16-6-4-3-5-7-16)9-8-17(22(24)26)13-20(19)28;1-2/h3-9,18-20,23,25H,10-13,15H2,1-2H3;1-2H/t18-,19?,20?,23?,25+,26?;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 442.56 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144657628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).