(1S,9S,17S)-4-methoxy-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5-triene

C17H23NO — CID 10106525

IUPAC(1S,9S,17S)-4-methoxy-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5-triene
SMILESCOc1ccc2c(c1)[C@@H]1CCCN3CCC[C@@H](C2)[C@@H]13
InChIInChI=1S/C17H23NO/c1-19-14-7-6-12-10-13-4-2-8-18-9-3-5-15(17(13)18)16(12)11-14/h6-7,11,13,15,17H,2-5,8-10H2,1H3/t13-,15-,17-/m0/s1
InChIKeyMWYPGRKCRNBBOD-QRTARXTBSA-N
MW257.38 g/mol
LogP3.21
Rot. Bonds1

About (1S,9S,17S)-4-methoxy-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5-triene

(1S,9S,17S)-4-methoxy-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5-triene (PubChem CID 10106525) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is (1S,9S,17S)-4-methoxy-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5-triene.

Molecular Properties

Compound Name(1S,9S,17S)-4-methoxy-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5-triene
PubChem CID10106525
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name(1S,9S,17S)-4-methoxy-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5-triene
SMILESCOc1ccc2c(c1)[C@@H]1CCCN3CCC[C@@H](C2)[C@@H]13
InChIInChI=1S/C17H23NO/c1-19-14-7-6-12-10-13-4-2-8-18-9-3-5-15(17(13)18)16(12)11-14/h6-7,11,13,15,17H,2-5,8-10H2,1H3/t13-,15-,17-/m0/s1
InChIKeyMWYPGRKCRNBBOD-QRTARXTBSA-N
XLogP3.21
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,9S,17S)-4-methoxy-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5-triene?
The IUPAC name of (1S,9S,17S)-4-methoxy-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5-triene (CID 10106525) is (1S,9S,17S)-4-methoxy-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5-triene.
What is the SMILES notation for (1S,9S,17S)-4-methoxy-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5-triene?
The canonical SMILES for (1S,9S,17S)-4-methoxy-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5-triene is COc1ccc2c(c1)[C@@H]1CCCN3CCC[C@@H](C2)[C@@H]13.
What is the InChIKey of (1S,9S,17S)-4-methoxy-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5-triene?
The InChIKey is MWYPGRKCRNBBOD-QRTARXTBSA-N. The full InChI is InChI=1S/C17H23NO/c1-19-14-7-6-12-10-13-4-2-8-18-9-3-5-15(17(13)18)16(12)11-14/h6-7,11,13,15,17H,2-5,8-10H2,1H3/t13-,15-,17-/m0/s1.
What are the key properties of (1S,9S,17S)-4-methoxy-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5-triene?
(1S,9S,17S)-4-methoxy-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5-triene has a molecular weight of 257.38 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,17S)-4-methoxy-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5-triene is sourced from PubChem (CID 10106525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).