13-(4-chlorophenyl)-17-(4-methoxyphenyl)-15-methyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene

C28H22ClN3O — CID 102159408

IUPAC13-(4-chlorophenyl)-17-(4-methoxyphenyl)-15-methyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene
SMILESCOc1ccc(-c2c3c(nc4c2c(C)nn4-c2ccc(Cl)cc2)CCc2ccccc2-3)cc1
InChIInChI=1S/C28H22ClN3O/c1-17-25-26(19-7-14-22(33-2)15-8-19)27-23-6-4-3-5-18(23)9-16-24(27)30-28(25)32(31-17)21-12-10-20(29)11-13-21/h3-8,10-15H,9,16H2,1-2H3
InChIKeyJCZBBMHRUIHZIS-UHFFFAOYSA-N
MW451.96 g/mol
LogP6.82
Rot. Bonds3

About 13-(4-chlorophenyl)-17-(4-methoxyphenyl)-15-methyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene

13-(4-chlorophenyl)-17-(4-methoxyphenyl)-15-methyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene (PubChem CID 102159408) has the molecular formula C28H22ClN3O and a molecular weight of 451.96 g/mol. Its IUPAC name is 13-(4-chlorophenyl)-17-(4-methoxyphenyl)-15-methyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene.

Molecular Properties

Compound Name13-(4-chlorophenyl)-17-(4-methoxyphenyl)-15-methyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene
PubChem CID102159408
Molecular FormulaC28H22ClN3O
Molecular Weight451.96 g/mol
Exact Mass451.15
IUPAC Name13-(4-chlorophenyl)-17-(4-methoxyphenyl)-15-methyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene
SMILESCOc1ccc(-c2c3c(nc4c2c(C)nn4-c2ccc(Cl)cc2)CCc2ccccc2-3)cc1
InChIInChI=1S/C28H22ClN3O/c1-17-25-26(19-7-14-22(33-2)15-8-19)27-23-6-4-3-5-18(23)9-16-24(27)30-28(25)32(31-17)21-12-10-20(29)11-13-21/h3-8,10-15H,9,16H2,1-2H3
InChIKeyJCZBBMHRUIHZIS-UHFFFAOYSA-N
XLogP6.82
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.96
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 13-(4-chlorophenyl)-17-(4-methoxyphenyl)-15-methyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene with MolForge

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Related Compounds

17-(4-bromophenyl)-13-(4-chlorophenyl)-15-methyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene
CID 102159407
15-(4-chlorophenyl)-11-(4-methoxyphenyl)-13-methyl-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene
CID 102159421
4-(4-chlorophenyl)-3,7,7-trimethyl-1-phenyl-6,8-dihydropyrazolo[3,4-b]quinolin-5-one
CID 53243028
8-(4-methoxyphenyl)-6,12-dimethyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7,12-pentaen-10-one
CID 155808502
19-(4-methoxyphenyl)-14-methyl-16-phenyl-15,16,18-triazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),14,18-tetraene
CID 53472994
4-(2,4-dichlorophenyl)-3-methyl-1-phenyl-5,6,7,8-tetrahydropyrazolo[3,4-b]quinoline
CID 139233399
5-(4-chlorophenyl)-11-(3-methoxyphenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66507993
4-(4-bromophenyl)-3-methyl-1-phenyl-5,6,7,8-tetrahydropyrazolo[3,4-b]quinoline
CID 139233387
1-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-phenylbenzene
CID 173189759
5-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 24827369
8,12-bis(4-chlorophenyl)-6-methyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene
CID 155807564
2-[5-ethyl-4-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridin-6-yl]benzo[f]chromen-3-one
CID 150606189

Frequently Asked Questions

What is the IUPAC name of 13-(4-chlorophenyl)-17-(4-methoxyphenyl)-15-methyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene?
The IUPAC name of 13-(4-chlorophenyl)-17-(4-methoxyphenyl)-15-methyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene (CID 102159408) is 13-(4-chlorophenyl)-17-(4-methoxyphenyl)-15-methyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene.
What is the SMILES notation for 13-(4-chlorophenyl)-17-(4-methoxyphenyl)-15-methyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene?
The canonical SMILES for 13-(4-chlorophenyl)-17-(4-methoxyphenyl)-15-methyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene is COc1ccc(-c2c3c(nc4c2c(C)nn4-c2ccc(Cl)cc2)CCc2ccccc2-3)cc1.
What is the InChIKey of 13-(4-chlorophenyl)-17-(4-methoxyphenyl)-15-methyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene?
The InChIKey is JCZBBMHRUIHZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN3O/c1-17-25-26(19-7-14-22(33-2)15-8-19)27-23-6-4-3-5-18(23)9-16-24(27)30-28(25)32(31-17)21-12-10-20(29)11-13-21/h3-8,10-15H,9,16H2,1-2H3.
What are the key properties of 13-(4-chlorophenyl)-17-(4-methoxyphenyl)-15-methyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene?
13-(4-chlorophenyl)-17-(4-methoxyphenyl)-15-methyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene has a molecular weight of 451.96 g/mol, XLogP of 6.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-chlorophenyl)-17-(4-methoxyphenyl)-15-methyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene is sourced from PubChem (CID 102159408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).