9-amino-13-methoxy-3,6,12-trimethyl-1,5,10-triaza-3-azoniapentacyclo[8.6.2.04,17.07,18.011,16]octadeca-2,4,6,8,11(16),12,14,17-octaene-8-carboxamide

C19H19N6O2+ — CID 178111177

IUPAC9-amino-13-methoxy-3,6,12-trimethyl-1,5,10-triaza-3-azoniapentacyclo[8.6.2.04,17.07,18.011,16]octadeca-2,4,6,8,11(16),12,14,17-octaene-8-carboxamide
SMILESCOc1ccc2c(c1C)n1c(N)c(C(N)=O)c3c(C)nc4c(c31)n2c[n+]4C
InChIInChI=1S/C19H18N6O2/c1-8-11(27-4)6-5-10-14(8)25-15-12(13(17(25)20)18(21)26)9(2)22-19-16(15)24(10)7-23(19)3/h5-7H,1-4H3,(H3-,20,21,26)/p+1
InChIKeyUWKPNJLUDKMRHV-UHFFFAOYSA-O
MW363.40 g/mol
LogP1.46
Rot. Bonds2

About 9-amino-13-methoxy-3,6,12-trimethyl-1,5,10-triaza-3-azoniapentacyclo[8.6.2.04,17.07,18.011,16]octadeca-2,4,6,8,11(16),12,14,17-octaene-8-carboxamide

9-amino-13-methoxy-3,6,12-trimethyl-1,5,10-triaza-3-azoniapentacyclo[8.6.2.04,17.07,18.011,16]octadeca-2,4,6,8,11(16),12,14,17-octaene-8-carboxamide (PubChem CID 178111177) has the molecular formula C19H19N6O2+ and a molecular weight of 363.40 g/mol. Its IUPAC name is 9-amino-13-methoxy-3,6,12-trimethyl-1,5,10-triaza-3-azoniapentacyclo[8.6.2.04,17.07,18.011,16]octadeca-2,4,6,8,11(16),12,14,17-octaene-8-carboxamide.

Molecular Properties

Compound Name9-amino-13-methoxy-3,6,12-trimethyl-1,5,10-triaza-3-azoniapentacyclo[8.6.2.04,17.07,18.011,16]octadeca-2,4,6,8,11(16),12,14,17-octaene-8-carboxamide
PubChem CID178111177
Molecular FormulaC19H19N6O2+
Molecular Weight363.40 g/mol
Exact Mass363.16
IUPAC Name9-amino-13-methoxy-3,6,12-trimethyl-1,5,10-triaza-3-azoniapentacyclo[8.6.2.04,17.07,18.011,16]octadeca-2,4,6,8,11(16),12,14,17-octaene-8-carboxamide
SMILESCOc1ccc2c(c1C)n1c(N)c(C(N)=O)c3c(C)nc4c(c31)n2c[n+]4C
InChIInChI=1S/C19H18N6O2/c1-8-11(27-4)6-5-10-14(8)25-15-12(13(17(25)20)18(21)26)9(2)22-19-16(15)24(10)7-23(19)3/h5-7H,1-4H3,(H3-,20,21,26)/p+1
InChIKeyUWKPNJLUDKMRHV-UHFFFAOYSA-O
XLogP1.46
TPSA103.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-(3-methoxy-2,6-dimethylphenyl)-7,10-dimethyl-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-5-carboxamide
CID 178111158
6-amino-3-bromo-5-(3-methoxy-2,6-dimethylphenyl)-2-(trideuteriomethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 156869631
3-chloro-6-methoxy-2-methylbenzamide
CID 171008578
6-amino-2-cyclopropyl-7-(3-methoxy-2,6-dimethylphenyl)-3-methylpyrrolo[1,2-b]pyridazine-5-carboxamide
CID 171525257
2-amino-5-bromo-1-(3-methoxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridine-3-carboxamide
CID 156869365
11-amino-10-(3-methoxy-2,6-dimethylphenyl)-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-12-carboxamide
CID 169238460
9-amino-13-methoxy-5,12-dimethyl-1,2,4-triaza-7-azoniapentacyclo[8.6.2.04,17.07,18.011,16]octadeca-2,5,7,9,11(16),12,14,17-octaene-8-carboxamide
CID 172622060
methyl 3,6-dimethoxy-2-methylbenzoate
CID 10536412
4-amino-3-(3-methoxy-2,6-dimethylphenyl)-11-methyl-12-oxo-7-(trifluoromethyl)-3,8,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraene-5-carboxamide
CID 178110739
11-amino-8-cyclopropyloxy-12-(3-methoxy-2,6-dimethylphenyl)-5-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-10-carboxamide
CID 178111133
4-(3,4-dimethoxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylic acid
CID 3434675
3-cyano-6-methoxy-2-methylbenzamide
CID 171026852

Frequently Asked Questions

What is the IUPAC name of 9-amino-13-methoxy-3,6,12-trimethyl-1,5,10-triaza-3-azoniapentacyclo[8.6.2.04,17.07,18.011,16]octadeca-2,4,6,8,11(16),12,14,17-octaene-8-carboxamide?
The IUPAC name of 9-amino-13-methoxy-3,6,12-trimethyl-1,5,10-triaza-3-azoniapentacyclo[8.6.2.04,17.07,18.011,16]octadeca-2,4,6,8,11(16),12,14,17-octaene-8-carboxamide (CID 178111177) is 9-amino-13-methoxy-3,6,12-trimethyl-1,5,10-triaza-3-azoniapentacyclo[8.6.2.04,17.07,18.011,16]octadeca-2,4,6,8,11(16),12,14,17-octaene-8-carboxamide.
What is the SMILES notation for 9-amino-13-methoxy-3,6,12-trimethyl-1,5,10-triaza-3-azoniapentacyclo[8.6.2.04,17.07,18.011,16]octadeca-2,4,6,8,11(16),12,14,17-octaene-8-carboxamide?
The canonical SMILES for 9-amino-13-methoxy-3,6,12-trimethyl-1,5,10-triaza-3-azoniapentacyclo[8.6.2.04,17.07,18.011,16]octadeca-2,4,6,8,11(16),12,14,17-octaene-8-carboxamide is COc1ccc2c(c1C)n1c(N)c(C(N)=O)c3c(C)nc4c(c31)n2c[n+]4C.
What is the InChIKey of 9-amino-13-methoxy-3,6,12-trimethyl-1,5,10-triaza-3-azoniapentacyclo[8.6.2.04,17.07,18.011,16]octadeca-2,4,6,8,11(16),12,14,17-octaene-8-carboxamide?
The InChIKey is UWKPNJLUDKMRHV-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H18N6O2/c1-8-11(27-4)6-5-10-14(8)25-15-12(13(17(25)20)18(21)26)9(2)22-19-16(15)24(10)7-23(19)3/h5-7H,1-4H3,(H3-,20,21,26)/p+1.
What are the key properties of 9-amino-13-methoxy-3,6,12-trimethyl-1,5,10-triaza-3-azoniapentacyclo[8.6.2.04,17.07,18.011,16]octadeca-2,4,6,8,11(16),12,14,17-octaene-8-carboxamide?
9-amino-13-methoxy-3,6,12-trimethyl-1,5,10-triaza-3-azoniapentacyclo[8.6.2.04,17.07,18.011,16]octadeca-2,4,6,8,11(16),12,14,17-octaene-8-carboxamide has a molecular weight of 363.40 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-13-methoxy-3,6,12-trimethyl-1,5,10-triaza-3-azoniapentacyclo[8.6.2.04,17.07,18.011,16]octadeca-2,4,6,8,11(16),12,14,17-octaene-8-carboxamide is sourced from PubChem (CID 178111177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).