(1S,9S,17S)-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4-dien-6-one

C15H21N2O+ — CID 11876431

IUPAC(1S,9S,17S)-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4-dien-6-one
SMILESO=c1cccc2n1C[C@@H]1CCC[NH+]3CCC[C@H]2[C@H]13
InChIInChI=1S/C15H20N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,6-7,11-12,15H,2-5,8-10H2/p+1/t11-,12+,15-/m0/s1
InChIKeyMMCQRJPAMIHLQX-ZOWXZIJZSA-O
MW245.35 g/mol
LogP0.40
Rot. Bonds

About (1S,9S,17S)-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4-dien-6-one

(1S,9S,17S)-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4-dien-6-one (PubChem CID 11876431) has the molecular formula C15H21N2O+ and a molecular weight of 245.35 g/mol. Its IUPAC name is (1S,9S,17S)-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9S,17S)-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4-dien-6-one
PubChem CID11876431
Molecular FormulaC15H21N2O+
Molecular Weight245.35 g/mol
Exact Mass245.16
IUPAC Name(1S,9S,17S)-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4-dien-6-one
SMILESO=c1cccc2n1C[C@@H]1CCC[NH+]3CCC[C@H]2[C@H]13
InChIInChI=1S/C15H20N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,6-7,11-12,15H,2-5,8-10H2/p+1/t11-,12+,15-/m0/s1
InChIKeyMMCQRJPAMIHLQX-ZOWXZIJZSA-O
XLogP0.40
TPSA26.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,9S,17S)-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4-dien-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,9S,17S)-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4-dien-6-one?
The IUPAC name of (1S,9S,17S)-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4-dien-6-one (CID 11876431) is (1S,9S,17S)-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4-dien-6-one.
What is the SMILES notation for (1S,9S,17S)-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4-dien-6-one?
The canonical SMILES for (1S,9S,17S)-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4-dien-6-one is O=c1cccc2n1C[C@@H]1CCC[NH+]3CCC[C@H]2[C@H]13.
What is the InChIKey of (1S,9S,17S)-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4-dien-6-one?
The InChIKey is MMCQRJPAMIHLQX-ZOWXZIJZSA-O. The full InChI is InChI=1S/C15H20N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,6-7,11-12,15H,2-5,8-10H2/p+1/t11-,12+,15-/m0/s1.
What are the key properties of (1S,9S,17S)-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4-dien-6-one?
(1S,9S,17S)-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4-dien-6-one has a molecular weight of 245.35 g/mol, XLogP of 0.40, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,17S)-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4-dien-6-one is sourced from PubChem (CID 11876431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).