(1R,9S,10R)-14-methyl-7-aza-14-azoniatetracyclo[7.6.1.02,7.010,14]hexadeca-2,4-dien-6-one

C15H21N2O+ — CID 99979179

IUPAC(1R,9S,10R)-14-methyl-7-aza-14-azoniatetracyclo[7.6.1.02,7.010,14]hexadeca-2,4-dien-6-one
SMILESC[N+]12CCC[C@@H]1[C@H]1C[C@H](C2)c2cccc(=O)n2C1
InChIInChI=1S/C15H21N2O/c1-17-7-3-5-14(17)11-8-12(10-17)13-4-2-6-15(18)16(13)9-11/h2,4,6,11-12,14H,3,5,7-10H2,1H3/q+1/t11-,12+,14+,17?/m0/s1
InChIKeyPDBKVEXJATVUPI-PBLDKRBDSA-N
MW245.35 g/mol
LogP1.57
Rot. Bonds

About (1R,9S,10R)-14-methyl-7-aza-14-azoniatetracyclo[7.6.1.02,7.010,14]hexadeca-2,4-dien-6-one

(1R,9S,10R)-14-methyl-7-aza-14-azoniatetracyclo[7.6.1.02,7.010,14]hexadeca-2,4-dien-6-one (PubChem CID 99979179) has the molecular formula C15H21N2O+ and a molecular weight of 245.35 g/mol. Its IUPAC name is (1R,9S,10R)-14-methyl-7-aza-14-azoniatetracyclo[7.6.1.02,7.010,14]hexadeca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S,10R)-14-methyl-7-aza-14-azoniatetracyclo[7.6.1.02,7.010,14]hexadeca-2,4-dien-6-one
PubChem CID99979179
Molecular FormulaC15H21N2O+
Molecular Weight245.35 g/mol
Exact Mass245.16
IUPAC Name(1R,9S,10R)-14-methyl-7-aza-14-azoniatetracyclo[7.6.1.02,7.010,14]hexadeca-2,4-dien-6-one
SMILESC[N+]12CCC[C@@H]1[C@H]1C[C@H](C2)c2cccc(=O)n2C1
InChIInChI=1S/C15H21N2O/c1-17-7-3-5-14(17)11-8-12(10-17)13-4-2-6-15(18)16(13)9-11/h2,4,6,11-12,14H,3,5,7-10H2,1H3/q+1/t11-,12+,14+,17?/m0/s1
InChIKeyPDBKVEXJATVUPI-PBLDKRBDSA-N
XLogP1.57
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(1R,9R,10R)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one
CID 5351589
1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 167066966
(1S,9S,10R)-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one
CID 11859174
(1S,9R,10R)-10-hydroxy-11-oxa-7-azatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163104393
11-(2-hydroxypropyl)-11-methyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3726930
(1R,9R)-11-[(2S)-2-hydroxypropyl]-11-methyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6955436
(1R,9R,11S)-11-[(2R)-2-hydroxypropyl]-11-methyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 124839544
(1R,9S)-11-(111C)methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 10655771
10,12-dichloro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 165342131
iodomethane;(1S,9R)-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 18477681
11-methyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3402072
(1R,9R,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4-dien-6-one
CID 6551054

Frequently Asked Questions

What is the IUPAC name of (1R,9S,10R)-14-methyl-7-aza-14-azoniatetracyclo[7.6.1.02,7.010,14]hexadeca-2,4-dien-6-one?
The IUPAC name of (1R,9S,10R)-14-methyl-7-aza-14-azoniatetracyclo[7.6.1.02,7.010,14]hexadeca-2,4-dien-6-one (CID 99979179) is (1R,9S,10R)-14-methyl-7-aza-14-azoniatetracyclo[7.6.1.02,7.010,14]hexadeca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S,10R)-14-methyl-7-aza-14-azoniatetracyclo[7.6.1.02,7.010,14]hexadeca-2,4-dien-6-one?
The canonical SMILES for (1R,9S,10R)-14-methyl-7-aza-14-azoniatetracyclo[7.6.1.02,7.010,14]hexadeca-2,4-dien-6-one is C[N+]12CCC[C@@H]1[C@H]1C[C@H](C2)c2cccc(=O)n2C1.
What is the InChIKey of (1R,9S,10R)-14-methyl-7-aza-14-azoniatetracyclo[7.6.1.02,7.010,14]hexadeca-2,4-dien-6-one?
The InChIKey is PDBKVEXJATVUPI-PBLDKRBDSA-N. The full InChI is InChI=1S/C15H21N2O/c1-17-7-3-5-14(17)11-8-12(10-17)13-4-2-6-15(18)16(13)9-11/h2,4,6,11-12,14H,3,5,7-10H2,1H3/q+1/t11-,12+,14+,17?/m0/s1.
What are the key properties of (1R,9S,10R)-14-methyl-7-aza-14-azoniatetracyclo[7.6.1.02,7.010,14]hexadeca-2,4-dien-6-one?
(1R,9S,10R)-14-methyl-7-aza-14-azoniatetracyclo[7.6.1.02,7.010,14]hexadeca-2,4-dien-6-one has a molecular weight of 245.35 g/mol, XLogP of 1.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10R)-14-methyl-7-aza-14-azoniatetracyclo[7.6.1.02,7.010,14]hexadeca-2,4-dien-6-one is sourced from PubChem (CID 99979179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).