(1S,9R,10R)-4-methoxy-12,13,17-trimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene

C20H27NO — CID 98522553

IUPAC(1S,9R,10R)-4-methoxy-12,13,17-trimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene
SMILESCOc1ccc2c(c1)[C@@]13CCN(C)[C@H](C2)[C@@H]1CC(C)=C(C)C3
InChIInChI=1S/C20H27NO/c1-13-9-18-19-10-15-5-6-16(22-4)11-17(15)20(18,12-14(13)2)7-8-21(19)3/h5-6,11,18-19H,7-10,12H2,1-4H3/t18-,19+,20-/m0/s1
InChIKeyOYGGFLRVKPKVSI-ZCNNSNEGSA-N
MW297.44 g/mol
LogP3.94
Rot. Bonds1

About (1S,9R,10R)-4-methoxy-12,13,17-trimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene

(1S,9R,10R)-4-methoxy-12,13,17-trimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene (PubChem CID 98522553) has the molecular formula C20H27NO and a molecular weight of 297.44 g/mol. Its IUPAC name is (1S,9R,10R)-4-methoxy-12,13,17-trimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene.

Molecular Properties

Compound Name(1S,9R,10R)-4-methoxy-12,13,17-trimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene
PubChem CID98522553
Molecular FormulaC20H27NO
Molecular Weight297.44 g/mol
Exact Mass297.21
IUPAC Name(1S,9R,10R)-4-methoxy-12,13,17-trimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene
SMILESCOc1ccc2c(c1)[C@@]13CCN(C)[C@H](C2)[C@@H]1CC(C)=C(C)C3
InChIInChI=1S/C20H27NO/c1-13-9-18-19-10-15-5-6-16(22-4)11-17(15)20(18,12-14(13)2)7-8-21(19)3/h5-6,11,18-19H,7-10,12H2,1-4H3/t18-,19+,20-/m0/s1
InChIKeyOYGGFLRVKPKVSI-ZCNNSNEGSA-N
XLogP3.94
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,9R,10R)-4-methoxy-12,13,17-trimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene with MolForge

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Related Compounds

(1R,9R,10S)-4-methoxy-12,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 118583905
4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 3008
(1R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrobromide
CID 44537559
(1R,9R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrochloride
CID 163369553
(1R,9R,10R,13S)-4-methoxy-13,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 22212557
(9R,10R)-4-methoxy-17-methyl-12-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 163661563
(1R,9R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbaldehyde
CID 13316688
(10R,11R)-16-methoxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxylic acid
CID 134454497
(1S,10R,11R)-16-methoxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxylic acid
CID 134450522
1-[(1S,9R,10S)-4-methoxy-17-methyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]ethanone
CID 118583907
(1'S,9'S,10'S)-4'-methoxy-17'-methylspiro[1,3-dioxolane-2,13'-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene]
CID 98103194
(9R,10S)-4-methoxy-12-[(4-methoxyphenyl)methyl]-17-methyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 144978583

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R)-4-methoxy-12,13,17-trimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene?
The IUPAC name of (1S,9R,10R)-4-methoxy-12,13,17-trimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene (CID 98522553) is (1S,9R,10R)-4-methoxy-12,13,17-trimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene.
What is the SMILES notation for (1S,9R,10R)-4-methoxy-12,13,17-trimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene?
The canonical SMILES for (1S,9R,10R)-4-methoxy-12,13,17-trimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene is COc1ccc2c(c1)[C@@]13CCN(C)[C@H](C2)[C@@H]1CC(C)=C(C)C3.
What is the InChIKey of (1S,9R,10R)-4-methoxy-12,13,17-trimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene?
The InChIKey is OYGGFLRVKPKVSI-ZCNNSNEGSA-N. The full InChI is InChI=1S/C20H27NO/c1-13-9-18-19-10-15-5-6-16(22-4)11-17(15)20(18,12-14(13)2)7-8-21(19)3/h5-6,11,18-19H,7-10,12H2,1-4H3/t18-,19+,20-/m0/s1.
What are the key properties of (1S,9R,10R)-4-methoxy-12,13,17-trimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene?
(1S,9R,10R)-4-methoxy-12,13,17-trimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene has a molecular weight of 297.44 g/mol, XLogP of 3.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R)-4-methoxy-12,13,17-trimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene is sourced from PubChem (CID 98522553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).