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

C25H22N5O2+ — CID 172622278

IUPAC1-(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
SMILESCOc1ccc2c(c1C)[n+]1c(N)c(C(=O)Cc3ccccc3)c3cc(C)n4cnn2c4c31
InChIInChI=1S/C25H21N5O2/c1-14-11-17-21(19(31)12-16-7-5-4-6-8-16)24(26)29-22-15(2)20(32-3)10-9-18(22)30-25(23(17)29)28(14)13-27-30/h4-11,13,26H,12H2,1-3H3/p+1
InChIKeyLGOFIKMNIUFJPA-UHFFFAOYSA-O
MW424.48 g/mol
LogP3.55
Rot. Bonds4

About 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

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 (PubChem CID 172622278) has the molecular formula C25H22N5O2+ and a molecular weight of 424.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID172622278
Molecular FormulaC25H22N5O2+
Molecular Weight424.48 g/mol
Exact Mass424.18
IUPAC Name1-(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
SMILESCOc1ccc2c(c1C)[n+]1c(N)c(C(=O)Cc3ccccc3)c3cc(C)n4cnn2c4c31
InChIInChI=1S/C25H21N5O2/c1-14-11-17-21(19(31)12-16-7-5-4-6-8-16)24(26)29-22-15(2)20(32-3)10-9-18(22)30-25(23(17)29)28(14)13-27-30/h4-11,13,26H,12H2,1-3H3/p+1
InChIKeyLGOFIKMNIUFJPA-UHFFFAOYSA-O
XLogP3.55
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.55
H-Bond Donors ≤ 51
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'}

Analyze 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 with MolForge

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Related Compounds

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
1-(3-bromo-4-methoxyphenyl)-2-phenylethanone
CID 43339868
2-phenyl-1-(2,3,4-trimethoxyphenyl)ethanone
CID 14284964
2-phenyl-1-(2,4,5-trimethoxyphenyl)ethanone
CID 15228893
1-(2-amino-4-chloro-5-methoxyphenyl)-2-phenylethanone
CID 83987969
2-(2-methoxyphenyl)-1-(2,3,5,6-tetramethylphenyl)ethanone
CID 43337338
1-(3-chloro-4-methoxyphenyl)-2-phenylethanone
CID 18756159
1-(2,6-dimethoxyphenyl)-2-(3,5-dimethylphenyl)ethanone
CID 116809971
1-(2,6-dihydroxy-3-methoxy-4-phenylmethoxyphenyl)-2-(4-hydroxyphenyl)ethanone
CID 123553272
1-(3-benzyl-2,4-dimethoxyphenyl)ethanone
CID 14523506
1-(2-fluoro-4,5-dimethoxyphenyl)-2-phenylethanone
CID 62866029
1-(2-chloro-4,5-dimethoxyphenyl)-2-phenylethanone
CID 43162219

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c(c1C)[n+]1c(N)c(C(=O)Cc3ccccc3)c3cc(C)n4cnn2c4c31.
What is the InChIKey of 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?
The InChIKey is LGOFIKMNIUFJPA-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H21N5O2/c1-14-11-17-21(19(31)12-16-7-5-4-6-8-16)24(26)29-22-15(2)20(32-3)10-9-18(22)30-25(23(17)29)28(14)13-27-30/h4-11,13,26H,12H2,1-3H3/p+1.
What are the key properties of 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?
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 has a molecular weight of 424.48 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172622278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).