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

C18H17N6O2+ — CID 172622060

IUPAC9-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
SMILESCOc1ccc2c(c1C)c1c(N)c(C(N)=O)[n+]3cc(C)n4cnn2c4c13
InChIInChI=1S/C18H16N6O2/c1-8-6-22-15-13(14(19)16(22)17(20)25)12-9(2)11(26-3)5-4-10(12)24-18(15)23(8)7-21-24/h4-7H,1-3H3,(H3-,19,20,25)/p+1
InChIKeyQUCYRKAHVVXJHH-UHFFFAOYSA-O
MW349.37 g/mol
LogP1.22
Rot. Bonds2

About 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

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 (PubChem CID 172622060) has the molecular formula C18H17N6O2+ and a molecular weight of 349.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-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
PubChem CID172622060
Molecular FormulaC18H17N6O2+
Molecular Weight349.37 g/mol
Exact Mass349.14
IUPAC Name9-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
SMILESCOc1ccc2c(c1C)c1c(N)c(C(N)=O)[n+]3cc(C)n4cnn2c4c13
InChIInChI=1S/C18H16N6O2/c1-8-6-22-15-13(14(19)16(22)17(20)25)12-9(2)11(26-3)5-4-10(12)24-18(15)23(8)7-21-24/h4-7H,1-3H3,(H3-,19,20,25)/p+1
InChIKeyQUCYRKAHVVXJHH-UHFFFAOYSA-O
XLogP1.22
TPSA104.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 51.22
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

1-(9-amino-13-methoxy-5,12-dimethyl-1,2,4-triaza-10-azoniapentacyclo[8.6.2.04,17.07,18.011,16]octadeca-2,5,7,9,11(16),12,14,17-octaen-8-yl)-2-phenylethanone
CID 172622278
6-amino-2-cyclopropyl-7-(3-methoxy-2,6-dimethylphenyl)-3-methylpyrrolo[1,2-b]pyridazine-5-carboxamide
CID 171525257
11-amino-12-(3-methoxy-2,6-dimethylphenyl)-7-methyl-3,5,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene-10-carboxamide
CID 172622240
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
6-amino-3-(difluoromethyl)-7-(3-methoxy-2,6-dimethylphenyl)benzimidazole-5-carboxamide
CID 171820267
4,8-dimethoxynaphthalene-1,5-dicarboxamide
CID 100971321
4-amino-3-(3-methoxy-2,6-dimethylphenyl)-1,3,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-5-carboxamide
CID 172622120
3-chloro-6-methoxy-2-methylbenzamide
CID 171008578
3-amino-6-(ethylamino)-5-methanimidoyl-4-(3-methoxy-2,6-dimethylphenyl)pyridine-2-carboxamide
CID 171820315
5-amino-1-ethyl-4-(3-methoxy-2,6-dimethylphenyl)-3-N-methylpyrazolo[3,4-b]pyridine-3,6-dicarboxamide
CID 171819848
4-(3-methoxy-2,6-dimethylphenyl)-1-methylindazole-6-carboxamide
CID 171820302
4,7-dimethoxy-3-methyl-1H-indole-2-carboxamide
CID 172970685

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c(c1C)c1c(N)c(C(N)=O)[n+]3cc(C)n4cnn2c4c13.
What is the InChIKey of 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?
The InChIKey is QUCYRKAHVVXJHH-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H16N6O2/c1-8-6-22-15-13(14(19)16(22)17(20)25)12-9(2)11(26-3)5-4-10(12)24-18(15)23(8)7-21-24/h4-7H,1-3H3,(H3-,19,20,25)/p+1.
What are the key properties of 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?
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 has a molecular weight of 349.37 g/mol, XLogP of 1.22, 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-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 is sourced from PubChem (CID 172622060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).