19-(3,4-dimethoxyphenyl)-15,16,18-triazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),18-trien-14-one

C24H31N3O3 — CID 53473367

IUPAC19-(3,4-dimethoxyphenyl)-15,16,18-triazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),18-trien-14-one
SMILESCOc1ccc(-c2nc3[nH][nH]c(=O)c3c3c2CCCCCCCCCC3)cc1OC
InChIInChI=1S/C24H31N3O3/c1-29-19-14-13-16(15-20(19)30-2)22-18-12-10-8-6-4-3-5-7-9-11-17(18)21-23(25-22)26-27-24(21)28/h13-15H,3-12H2,1-2H3,(H2,25,26,27,28)
InChIKeyIBJGRSWCQNZRAH-UHFFFAOYSA-N
MW409.53 g/mol
LogP5.15
Rot. Bonds3

About 19-(3,4-dimethoxyphenyl)-15,16,18-triazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),18-trien-14-one

19-(3,4-dimethoxyphenyl)-15,16,18-triazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),18-trien-14-one (PubChem CID 53473367) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 19-(3,4-dimethoxyphenyl)-15,16,18-triazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),18-trien-14-one.

Molecular Properties

Compound Name19-(3,4-dimethoxyphenyl)-15,16,18-triazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),18-trien-14-one
PubChem CID53473367
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name19-(3,4-dimethoxyphenyl)-15,16,18-triazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),18-trien-14-one
SMILESCOc1ccc(-c2nc3[nH][nH]c(=O)c3c3c2CCCCCCCCCC3)cc1OC
InChIInChI=1S/C24H31N3O3/c1-29-19-14-13-16(15-20(19)30-2)22-18-12-10-8-6-4-3-5-7-9-11-17(18)21-23(25-22)26-27-24(21)28/h13-15H,3-12H2,1-2H3,(H2,25,26,27,28)
InChIKeyIBJGRSWCQNZRAH-UHFFFAOYSA-N
XLogP5.15
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-bis(3,4-dimethoxyphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 101176072
2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135830947
5-(3,4-dimethoxyphenyl)-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one
CID 3582850
2-benzyl-4-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydrophthalazin-1-one
CID 11003326
2-(3,4-dimethoxyphenyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477397
2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477149
4,5,10,11,16,17-hexakis(3,4-dimethoxyphenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene
CID 101071642
5-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4-dithione
CID 5465895
1-(3,5-dichlorophenyl)-3-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4259240
2-[2-methoxy-4-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)phenoxy]acetamide
CID 126000711
3-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydropyrido[2,3-b]indol-5-one
CID 58028087
3-(3,4-dimethoxyphenyl)-4-piperidin-1-yl-1H-pyridazin-6-one
CID 10852827

Frequently Asked Questions

What is the IUPAC name of 19-(3,4-dimethoxyphenyl)-15,16,18-triazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),18-trien-14-one?
The IUPAC name of 19-(3,4-dimethoxyphenyl)-15,16,18-triazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),18-trien-14-one (CID 53473367) is 19-(3,4-dimethoxyphenyl)-15,16,18-triazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),18-trien-14-one.
What is the SMILES notation for 19-(3,4-dimethoxyphenyl)-15,16,18-triazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),18-trien-14-one?
The canonical SMILES for 19-(3,4-dimethoxyphenyl)-15,16,18-triazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),18-trien-14-one is COc1ccc(-c2nc3[nH][nH]c(=O)c3c3c2CCCCCCCCCC3)cc1OC.
What is the InChIKey of 19-(3,4-dimethoxyphenyl)-15,16,18-triazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),18-trien-14-one?
The InChIKey is IBJGRSWCQNZRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-29-19-14-13-16(15-20(19)30-2)22-18-12-10-8-6-4-3-5-7-9-11-17(18)21-23(25-22)26-27-24(21)28/h13-15H,3-12H2,1-2H3,(H2,25,26,27,28).
What are the key properties of 19-(3,4-dimethoxyphenyl)-15,16,18-triazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),18-trien-14-one?
19-(3,4-dimethoxyphenyl)-15,16,18-triazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),18-trien-14-one has a molecular weight of 409.53 g/mol, XLogP of 5.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(3,4-dimethoxyphenyl)-15,16,18-triazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),18-trien-14-one is sourced from PubChem (CID 53473367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).