(4aS,7aS,12bS)-11-methoxy-7-methyl-2,3,4,5,6,7a,8,12b-octahydro-1H-phenanthro[9,8a-b]pyrrole

C18H25NO — CID 125471675

IUPAC(4aS,7aS,12bS)-11-methoxy-7-methyl-2,3,4,5,6,7a,8,12b-octahydro-1H-phenanthro[9,8a-b]pyrrole
SMILESCOc1ccc2c(c1)[C@@H]1CCCC[C@]13CCN(C)[C@H]3C2
InChIInChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-16(18)15-12-14(20-2)7-6-13(15)11-17(18)19/h6-7,12,16-17H,3-5,8-11H2,1-2H3/t16-,17-,18-/m0/s1
InChIKeyQGUFCGJWRODEPY-BZSNNMDCSA-N
MW271.40 g/mol
LogP3.60
Rot. Bonds1

About (4aS,7aS,12bS)-11-methoxy-7-methyl-2,3,4,5,6,7a,8,12b-octahydro-1H-phenanthro[9,8a-b]pyrrole

(4aS,7aS,12bS)-11-methoxy-7-methyl-2,3,4,5,6,7a,8,12b-octahydro-1H-phenanthro[9,8a-b]pyrrole (PubChem CID 125471675) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is (4aS,7aS,12bS)-11-methoxy-7-methyl-2,3,4,5,6,7a,8,12b-octahydro-1H-phenanthro[9,8a-b]pyrrole.

Molecular Properties

Compound Name(4aS,7aS,12bS)-11-methoxy-7-methyl-2,3,4,5,6,7a,8,12b-octahydro-1H-phenanthro[9,8a-b]pyrrole
PubChem CID125471675
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name(4aS,7aS,12bS)-11-methoxy-7-methyl-2,3,4,5,6,7a,8,12b-octahydro-1H-phenanthro[9,8a-b]pyrrole
SMILESCOc1ccc2c(c1)[C@@H]1CCCC[C@]13CCN(C)[C@H]3C2
InChIInChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-16(18)15-12-14(20-2)7-6-13(15)11-17(18)19/h6-7,12,16-17H,3-5,8-11H2,1-2H3/t16-,17-,18-/m0/s1
InChIKeyQGUFCGJWRODEPY-BZSNNMDCSA-N
XLogP3.60
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aS,7aS,12bS)-11-methoxy-7-methyl-2,3,4,5,6,7a,8,12b-octahydro-1H-phenanthro[9,8a-b]pyrrole with MolForge

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Related Compounds

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4-methoxy-10,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-ol
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10-methoxy-7,7-dimethyl-2,3,4,5,6,7a,8,12b-octahydro-1H-phenanthro[9,8a-b]pyrrol-7-ium iodide
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(1S,9R,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-ol
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Frequently Asked Questions

What is the IUPAC name of (4aS,7aS,12bS)-11-methoxy-7-methyl-2,3,4,5,6,7a,8,12b-octahydro-1H-phenanthro[9,8a-b]pyrrole?
The IUPAC name of (4aS,7aS,12bS)-11-methoxy-7-methyl-2,3,4,5,6,7a,8,12b-octahydro-1H-phenanthro[9,8a-b]pyrrole (CID 125471675) is (4aS,7aS,12bS)-11-methoxy-7-methyl-2,3,4,5,6,7a,8,12b-octahydro-1H-phenanthro[9,8a-b]pyrrole.
What is the SMILES notation for (4aS,7aS,12bS)-11-methoxy-7-methyl-2,3,4,5,6,7a,8,12b-octahydro-1H-phenanthro[9,8a-b]pyrrole?
The canonical SMILES for (4aS,7aS,12bS)-11-methoxy-7-methyl-2,3,4,5,6,7a,8,12b-octahydro-1H-phenanthro[9,8a-b]pyrrole is COc1ccc2c(c1)[C@@H]1CCCC[C@]13CCN(C)[C@H]3C2.
What is the InChIKey of (4aS,7aS,12bS)-11-methoxy-7-methyl-2,3,4,5,6,7a,8,12b-octahydro-1H-phenanthro[9,8a-b]pyrrole?
The InChIKey is QGUFCGJWRODEPY-BZSNNMDCSA-N. The full InChI is InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-16(18)15-12-14(20-2)7-6-13(15)11-17(18)19/h6-7,12,16-17H,3-5,8-11H2,1-2H3/t16-,17-,18-/m0/s1.
What are the key properties of (4aS,7aS,12bS)-11-methoxy-7-methyl-2,3,4,5,6,7a,8,12b-octahydro-1H-phenanthro[9,8a-b]pyrrole?
(4aS,7aS,12bS)-11-methoxy-7-methyl-2,3,4,5,6,7a,8,12b-octahydro-1H-phenanthro[9,8a-b]pyrrole has a molecular weight of 271.40 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS,12bS)-11-methoxy-7-methyl-2,3,4,5,6,7a,8,12b-octahydro-1H-phenanthro[9,8a-b]pyrrole is sourced from PubChem (CID 125471675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).