(1S,9S,12S)-11-butan-2-yl-4-methoxy-12-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene

C18H27NO — CID 175082506

IUPAC(1S,9S,12S)-11-butan-2-yl-4-methoxy-12-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
SMILESCCC(C)C1N[C@@H]2Cc3ccc(OC)cc3[C@@H](C2)[C@@H]1C
InChIInChI=1S/C18H27NO/c1-5-11(2)18-12(3)16-9-14(19-18)8-13-6-7-15(20-4)10-17(13)16/h6-7,10-12,14,16,18-19H,5,8-9H2,1-4H3/t11?,12-,14+,16-,18?/m0/s1
InChIKeyKTSMWCWMRBXZLH-ZECPHISWSA-N
MW273.42 g/mol
LogP3.75
Rot. Bonds3

About (1S,9S,12S)-11-butan-2-yl-4-methoxy-12-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene

(1S,9S,12S)-11-butan-2-yl-4-methoxy-12-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene (PubChem CID 175082506) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is (1S,9S,12S)-11-butan-2-yl-4-methoxy-12-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene.

Molecular Properties

Compound Name(1S,9S,12S)-11-butan-2-yl-4-methoxy-12-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
PubChem CID175082506
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name(1S,9S,12S)-11-butan-2-yl-4-methoxy-12-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
SMILESCCC(C)C1N[C@@H]2Cc3ccc(OC)cc3[C@@H](C2)[C@@H]1C
InChIInChI=1S/C18H27NO/c1-5-11(2)18-12(3)16-9-14(19-18)8-13-6-7-15(20-4)10-17(13)16/h6-7,10-12,14,16,18-19H,5,8-9H2,1-4H3/t11?,12-,14+,16-,18?/m0/s1
InChIKeyKTSMWCWMRBXZLH-ZECPHISWSA-N
XLogP3.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,9S,12S)-11-butan-2-yl-4-methoxy-12-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The IUPAC name of (1S,9S,12S)-11-butan-2-yl-4-methoxy-12-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene (CID 175082506) is (1S,9S,12S)-11-butan-2-yl-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)-11-butan-2-yl-4-methoxy-12-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The canonical SMILES for (1S,9S,12S)-11-butan-2-yl-4-methoxy-12-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene is CCC(C)C1N[C@@H]2Cc3ccc(OC)cc3[C@@H](C2)[C@@H]1C.
What is the InChIKey of (1S,9S,12S)-11-butan-2-yl-4-methoxy-12-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The InChIKey is KTSMWCWMRBXZLH-ZECPHISWSA-N. The full InChI is InChI=1S/C18H27NO/c1-5-11(2)18-12(3)16-9-14(19-18)8-13-6-7-15(20-4)10-17(13)16/h6-7,10-12,14,16,18-19H,5,8-9H2,1-4H3/t11?,12-,14+,16-,18?/m0/s1.
What are the key properties of (1S,9S,12S)-11-butan-2-yl-4-methoxy-12-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
(1S,9S,12S)-11-butan-2-yl-4-methoxy-12-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene has a molecular weight of 273.42 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,12S)-11-butan-2-yl-4-methoxy-12-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene is sourced from PubChem (CID 175082506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).