8-(3-methoxyanilino)-1,4,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaene-14-carboxylic acid

C22H16N4O3 — CID 170651512

IUPAC8-(3-methoxyanilino)-1,4,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaene-14-carboxylic acid
SMILESCOc1cccc(Nc2nc3cc4cc(C(=O)O)ccc4n3c3cnccc23)c1
InChIInChI=1S/C22H16N4O3/c1-29-16-4-2-3-15(11-16)24-21-17-7-8-23-12-19(17)26-18-6-5-13(22(27)28)9-14(18)10-20(26)25-21/h2-12H,1H3,(H,24,25)(H,27,28)
InChIKeyCYCOGDMRKJKSGW-UHFFFAOYSA-N
MW384.40 g/mol
LogP4.49
Rot. Bonds4

About 8-(3-methoxyanilino)-1,4,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaene-14-carboxylic acid

8-(3-methoxyanilino)-1,4,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaene-14-carboxylic acid (PubChem CID 170651512) has the molecular formula C22H16N4O3 and a molecular weight of 384.40 g/mol. Its IUPAC name is 8-(3-methoxyanilino)-1,4,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaene-14-carboxylic acid.

Molecular Properties

Compound Name8-(3-methoxyanilino)-1,4,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaene-14-carboxylic acid
PubChem CID170651512
Molecular FormulaC22H16N4O3
Molecular Weight384.40 g/mol
Exact Mass384.12
IUPAC Name8-(3-methoxyanilino)-1,4,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaene-14-carboxylic acid
SMILESCOc1cccc(Nc2nc3cc4cc(C(=O)O)ccc4n3c3cnccc23)c1
InChIInChI=1S/C22H16N4O3/c1-29-16-4-2-3-15(11-16)24-21-17-7-8-23-12-19(17)26-18-6-5-13(22(27)28)9-14(18)10-20(26)25-21/h2-12H,1H3,(H,24,25)(H,27,28)
InChIKeyCYCOGDMRKJKSGW-UHFFFAOYSA-N
XLogP4.49
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-(3-methoxyanilino)-1,4,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaene-14-carboxylic acid with MolForge

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Related Compounds

5-(3-methoxyanilino)-1H-pyrrolo[3,2-c][2,6]naphthyridine-2-carboxylic acid
CID 171406059
N-(2-methyl-4-pyridinyl)-1,4,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-8-amine
CID 170651501
5-(3-fluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942443
methyl 4-(3-methoxyanilino)-2-methylquinoline-6-carboxylate
CID 730949
3-[[4-(4-methoxyanilino)quinazolin-2-yl]amino]benzoic acid
CID 71691164
8-(4-methoxyanilino)-2,4,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylic acid
CID 171726236
(6-methoxypyrido[3,4-b]indol-9-yl)-phenylmethanone
CID 134495390
3-[[6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193145
4-[(3-methoxyphenyl)carbamoylamino]benzoic acid
CID 4286151
8-(3-methylanilino)-2,4,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylic acid
CID 171726252
3-[[3-(3-methoxyanilino)pyrazin-2-yl]sulfamoyl]benzoic acid
CID 118724136
6-N-(3-methoxyphenyl)isoquinoline-5,6-diamine
CID 106947587

Frequently Asked Questions

What is the IUPAC name of 8-(3-methoxyanilino)-1,4,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaene-14-carboxylic acid?
The IUPAC name of 8-(3-methoxyanilino)-1,4,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaene-14-carboxylic acid (CID 170651512) is 8-(3-methoxyanilino)-1,4,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaene-14-carboxylic acid.
What is the SMILES notation for 8-(3-methoxyanilino)-1,4,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaene-14-carboxylic acid?
The canonical SMILES for 8-(3-methoxyanilino)-1,4,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaene-14-carboxylic acid is COc1cccc(Nc2nc3cc4cc(C(=O)O)ccc4n3c3cnccc23)c1.
What is the InChIKey of 8-(3-methoxyanilino)-1,4,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaene-14-carboxylic acid?
The InChIKey is CYCOGDMRKJKSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O3/c1-29-16-4-2-3-15(11-16)24-21-17-7-8-23-12-19(17)26-18-6-5-13(22(27)28)9-14(18)10-20(26)25-21/h2-12H,1H3,(H,24,25)(H,27,28).
What are the key properties of 8-(3-methoxyanilino)-1,4,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaene-14-carboxylic acid?
8-(3-methoxyanilino)-1,4,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaene-14-carboxylic acid has a molecular weight of 384.40 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-methoxyanilino)-1,4,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaene-14-carboxylic acid is sourced from PubChem (CID 170651512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).