9-(2,6-dimethylphenyl)-4-[3-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one

C34H35N7O3 — CID 11157602

IUPAC9-(2,6-dimethylphenyl)-4-[3-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one
SMILESCOc1cc(Nc2ncc3c(=O)n(-c4c(C)cccc4C)c4nc5ccccc5n4c3n2)ccc1OCC1CCN(C)CC1
InChIInChI=1S/C34H35N7O3/c1-21-8-7-9-22(2)30(21)41-32(42)25-19-35-33(38-31(25)40-27-11-6-5-10-26(27)37-34(40)41)36-24-12-13-28(29(18-24)43-4)44-20-23-14-16-39(3)17-15-23/h5-13,18-19,23H,14-17,20H2,1-4H3,(H,35,36,38)
InChIKeyOGOMKHZTIGFUOS-UHFFFAOYSA-N
MW589.70 g/mol
LogP5.67
Rot. Bonds7

About 9-(2,6-dimethylphenyl)-4-[3-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one

9-(2,6-dimethylphenyl)-4-[3-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one (PubChem CID 11157602) has the molecular formula C34H35N7O3 and a molecular weight of 589.70 g/mol. Its IUPAC name is 9-(2,6-dimethylphenyl)-4-[3-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one.

Molecular Properties

Compound Name9-(2,6-dimethylphenyl)-4-[3-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one
PubChem CID11157602
Molecular FormulaC34H35N7O3
Molecular Weight589.70 g/mol
Exact Mass589.28
IUPAC Name9-(2,6-dimethylphenyl)-4-[3-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one
SMILESCOc1cc(Nc2ncc3c(=O)n(-c4c(C)cccc4C)c4nc5ccccc5n4c3n2)ccc1OCC1CCN(C)CC1
InChIInChI=1S/C34H35N7O3/c1-21-8-7-9-22(2)30(21)41-32(42)25-19-35-33(38-31(25)40-27-11-6-5-10-26(27)37-34(40)41)36-24-12-13-28(29(18-24)43-4)44-20-23-14-16-39(3)17-15-23/h5-13,18-19,23H,14-17,20H2,1-4H3,(H,35,36,38)
InChIKeyOGOMKHZTIGFUOS-UHFFFAOYSA-N
XLogP5.67
TPSA98.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.70
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 9-(2,6-dimethylphenyl)-4-[3-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(2,6-dimethylphenyl)-4-[3-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one?
The IUPAC name of 9-(2,6-dimethylphenyl)-4-[3-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one (CID 11157602) is 9-(2,6-dimethylphenyl)-4-[3-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one.
What is the SMILES notation for 9-(2,6-dimethylphenyl)-4-[3-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one?
The canonical SMILES for 9-(2,6-dimethylphenyl)-4-[3-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one is COc1cc(Nc2ncc3c(=O)n(-c4c(C)cccc4C)c4nc5ccccc5n4c3n2)ccc1OCC1CCN(C)CC1.
What is the InChIKey of 9-(2,6-dimethylphenyl)-4-[3-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one?
The InChIKey is OGOMKHZTIGFUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N7O3/c1-21-8-7-9-22(2)30(21)41-32(42)25-19-35-33(38-31(25)40-27-11-6-5-10-26(27)37-34(40)41)36-24-12-13-28(29(18-24)43-4)44-20-23-14-16-39(3)17-15-23/h5-13,18-19,23H,14-17,20H2,1-4H3,(H,35,36,38).
What are the key properties of 9-(2,6-dimethylphenyl)-4-[3-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one?
9-(2,6-dimethylphenyl)-4-[3-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one has a molecular weight of 589.70 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,6-dimethylphenyl)-4-[3-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one is sourced from PubChem (CID 11157602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).