(1S,9S,12S)-10-ethyl-4-methoxy-12-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene

C16H23NO — CID 175084123

IUPAC(1S,9S,12S)-10-ethyl-4-methoxy-12-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
SMILESCCN1C[C@@H](C)[C@@H]2C[C@H]1Cc1ccc(OC)cc12
InChIInChI=1S/C16H23NO/c1-4-17-10-11(2)15-8-13(17)7-12-5-6-14(18-3)9-16(12)15/h5-6,9,11,13,15H,4,7-8,10H2,1-3H3/t11-,13-,15+/m1/s1
InChIKeyFEDIUGVSINRTJQ-KYOSRNDESA-N
MW245.37 g/mol
LogP3.07
Rot. Bonds2

About (1S,9S,12S)-10-ethyl-4-methoxy-12-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene

(1S,9S,12S)-10-ethyl-4-methoxy-12-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene (PubChem CID 175084123) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is (1S,9S,12S)-10-ethyl-4-methoxy-12-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene.

Molecular Properties

Compound Name(1S,9S,12S)-10-ethyl-4-methoxy-12-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
PubChem CID175084123
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name(1S,9S,12S)-10-ethyl-4-methoxy-12-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
SMILESCCN1C[C@@H](C)[C@@H]2C[C@H]1Cc1ccc(OC)cc12
InChIInChI=1S/C16H23NO/c1-4-17-10-11(2)15-8-13(17)7-12-5-6-14(18-3)9-16(12)15/h5-6,9,11,13,15H,4,7-8,10H2,1-3H3/t11-,13-,15+/m1/s1
InChIKeyFEDIUGVSINRTJQ-KYOSRNDESA-N
XLogP3.07
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,9S,12S)-10-ethyl-4-methoxy-12-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The IUPAC name of (1S,9S,12S)-10-ethyl-4-methoxy-12-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene (CID 175084123) is (1S,9S,12S)-10-ethyl-4-methoxy-12-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene.
What is the SMILES notation for (1S,9S,12S)-10-ethyl-4-methoxy-12-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The canonical SMILES for (1S,9S,12S)-10-ethyl-4-methoxy-12-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene is CCN1C[C@@H](C)[C@@H]2C[C@H]1Cc1ccc(OC)cc12.
What is the InChIKey of (1S,9S,12S)-10-ethyl-4-methoxy-12-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The InChIKey is FEDIUGVSINRTJQ-KYOSRNDESA-N. The full InChI is InChI=1S/C16H23NO/c1-4-17-10-11(2)15-8-13(17)7-12-5-6-14(18-3)9-16(12)15/h5-6,9,11,13,15H,4,7-8,10H2,1-3H3/t11-,13-,15+/m1/s1.
What are the key properties of (1S,9S,12S)-10-ethyl-4-methoxy-12-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
(1S,9S,12S)-10-ethyl-4-methoxy-12-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene has a molecular weight of 245.37 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,12S)-10-ethyl-4-methoxy-12-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene is sourced from PubChem (CID 175084123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).