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

C18H25NO — CID 102118035

IUPAC(1S,9S,10R,13S)-4-methoxy-13-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
SMILESCOc1ccc2c(c1)[C@@]13CCN[C@@H](C2)[C@@H]1CC[C@H](C)C3
InChIInChI=1S/C18H25NO/c1-12-3-6-15-17-9-13-4-5-14(20-2)10-16(13)18(15,11-12)7-8-19-17/h4-5,10,12,15,17,19H,3,6-9,11H2,1-2H3/t12-,15-,17-,18+/m0/s1
InChIKeyMFTXDPVYIUKRJP-OYYDLILQSA-N
MW271.40 g/mol
LogP3.29
Rot. Bonds1

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

(1S,9S,10R,13S)-4-methoxy-13-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene (PubChem CID 102118035) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is (1S,9S,10R,13S)-4-methoxy-13-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene.

Molecular Properties

Compound Name(1S,9S,10R,13S)-4-methoxy-13-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
PubChem CID102118035
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name(1S,9S,10R,13S)-4-methoxy-13-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
SMILESCOc1ccc2c(c1)[C@@]13CCN[C@@H](C2)[C@@H]1CC[C@H](C)C3
InChIInChI=1S/C18H25NO/c1-12-3-6-15-17-9-13-4-5-14(20-2)10-16(13)18(15,11-12)7-8-19-17/h4-5,10,12,15,17,19H,3,6-9,11H2,1-2H3/t12-,15-,17-,18+/m0/s1
InChIKeyMFTXDPVYIUKRJP-OYYDLILQSA-N
XLogP3.29
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(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
(1S,9R,10R,12S)-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride
CID 70550884
(1S,9R,10R,13S)-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione
CID 90228473
4-prop-2-ynoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrochloride
CID 86081111
[(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate
CID 134490421
(9aS)-6-methoxy-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridine
CID 58294510
bis[1-[[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-methylpropyl] carbonate
CID 67519493
[1-[[(1R,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-methylpropyl] hydrogen carbonate
CID 89422521
(1S,9S,10S)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbaldehyde;(1S,9S,10S)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 160955049
(1S,9R,10R,13R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-amine
CID 67127311
(1R,9R,10R)-5-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
CID 54250759
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2-propylpentanoate
CID 67519185

Frequently Asked Questions

What is the IUPAC name of (1S,9S,10R,13S)-4-methoxy-13-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The IUPAC name of (1S,9S,10R,13S)-4-methoxy-13-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene (CID 102118035) is (1S,9S,10R,13S)-4-methoxy-13-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene.
What is the SMILES notation for (1S,9S,10R,13S)-4-methoxy-13-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The canonical SMILES for (1S,9S,10R,13S)-4-methoxy-13-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene is COc1ccc2c(c1)[C@@]13CCN[C@@H](C2)[C@@H]1CC[C@H](C)C3.
What is the InChIKey of (1S,9S,10R,13S)-4-methoxy-13-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The InChIKey is MFTXDPVYIUKRJP-OYYDLILQSA-N. The full InChI is InChI=1S/C18H25NO/c1-12-3-6-15-17-9-13-4-5-14(20-2)10-16(13)18(15,11-12)7-8-19-17/h4-5,10,12,15,17,19H,3,6-9,11H2,1-2H3/t12-,15-,17-,18+/m0/s1.
What are the key properties of (1S,9S,10R,13S)-4-methoxy-13-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
(1S,9S,10R,13S)-4-methoxy-13-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene has a molecular weight of 271.40 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,10R,13S)-4-methoxy-13-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene is sourced from PubChem (CID 102118035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).