17-(3,4-dimethoxyphenyl)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one

C26H22N6O3 — CID 3720051

IUPAC17-(3,4-dimethoxyphenyl)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one
SMILESCOc1ccc(C2c3c(C)nn(-c4ccccn4)c3N=C3C(=O)Nc4ccccc4N32)cc1OC
InChIInChI=1S/C26H22N6O3/c1-15-22-23(16-11-12-19(34-2)20(14-16)35-3)31-18-9-5-4-8-17(18)28-26(33)25(31)29-24(22)32(30-15)21-10-6-7-13-27-21/h4-14,23H,1-3H3,(H,28,33)
InChIKeySGSZBXSATCUKQS-UHFFFAOYSA-N
MW466.50 g/mol
LogP4.18
Rot. Bonds4

About 17-(3,4-dimethoxyphenyl)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one

17-(3,4-dimethoxyphenyl)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one (PubChem CID 3720051) has the molecular formula C26H22N6O3 and a molecular weight of 466.50 g/mol. Its IUPAC name is 17-(3,4-dimethoxyphenyl)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one.

Molecular Properties

Compound Name17-(3,4-dimethoxyphenyl)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one
PubChem CID3720051
Molecular FormulaC26H22N6O3
Molecular Weight466.50 g/mol
Exact Mass466.18
IUPAC Name17-(3,4-dimethoxyphenyl)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one
SMILESCOc1ccc(C2c3c(C)nn(-c4ccccn4)c3N=C3C(=O)Nc4ccccc4N32)cc1OC
InChIInChI=1S/C26H22N6O3/c1-15-22-23(16-11-12-19(34-2)20(14-16)35-3)31-18-9-5-4-8-17(18)28-26(33)25(31)29-24(22)32(30-15)21-10-6-7-13-27-21/h4-14,23H,1-3H3,(H,28,33)
InChIKeySGSZBXSATCUKQS-UHFFFAOYSA-N
XLogP4.18
TPSA93.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 17-(3,4-dimethoxyphenyl)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 17-(3,4-dimethoxyphenyl)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one?
The IUPAC name of 17-(3,4-dimethoxyphenyl)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one (CID 3720051) is 17-(3,4-dimethoxyphenyl)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one.
What is the SMILES notation for 17-(3,4-dimethoxyphenyl)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one?
The canonical SMILES for 17-(3,4-dimethoxyphenyl)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one is COc1ccc(C2c3c(C)nn(-c4ccccn4)c3N=C3C(=O)Nc4ccccc4N32)cc1OC.
What is the InChIKey of 17-(3,4-dimethoxyphenyl)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one?
The InChIKey is SGSZBXSATCUKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O3/c1-15-22-23(16-11-12-19(34-2)20(14-16)35-3)31-18-9-5-4-8-17(18)28-26(33)25(31)29-24(22)32(30-15)21-10-6-7-13-27-21/h4-14,23H,1-3H3,(H,28,33).
What are the key properties of 17-(3,4-dimethoxyphenyl)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one?
17-(3,4-dimethoxyphenyl)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one has a molecular weight of 466.50 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(3,4-dimethoxyphenyl)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one is sourced from PubChem (CID 3720051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).