9-(2,6-dimethylphenyl)-4-[3-methoxy-4-(4-methylpiperazin-1-yl)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

C32H32N8O2 — CID 11421633

IUPAC9-(2,6-dimethylphenyl)-4-[3-methoxy-4-(4-methylpiperazin-1-yl)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)ccc1N1CCN(C)CC1
InChIInChI=1S/C32H32N8O2/c1-20-8-7-9-21(2)28(20)40-30(41)23-19-33-31(36-29(23)39-25-11-6-5-10-24(25)35-32(39)40)34-22-12-13-26(27(18-22)42-4)38-16-14-37(3)15-17-38/h5-13,18-19H,14-17H2,1-4H3,(H,33,34,36)
InChIKeyWZMNAAQWSDHSHF-UHFFFAOYSA-N
MW560.66 g/mol
LogP4.70
Rot. Bonds5

About 9-(2,6-dimethylphenyl)-4-[3-methoxy-4-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)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 11421633) has the molecular formula C32H32N8O2 and a molecular weight of 560.66 g/mol. Its IUPAC name is 9-(2,6-dimethylphenyl)-4-[3-methoxy-4-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)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 CID11421633
Molecular FormulaC32H32N8O2
Molecular Weight560.66 g/mol
Exact Mass560.26
IUPAC Name9-(2,6-dimethylphenyl)-4-[3-methoxy-4-(4-methylpiperazin-1-yl)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)ccc1N1CCN(C)CC1
InChIInChI=1S/C32H32N8O2/c1-20-8-7-9-21(2)28(20)40-30(41)23-19-33-31(36-29(23)39-25-11-6-5-10-24(25)35-32(39)40)34-22-12-13-26(27(18-22)42-4)38-16-14-37(3)15-17-38/h5-13,18-19H,14-17H2,1-4H3,(H,33,34,36)
InChIKeyWZMNAAQWSDHSHF-UHFFFAOYSA-N
XLogP4.70
TPSA92.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.66
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(2,6-dimethylphenyl)-4-[3-methoxy-4-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)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 11421633) is 9-(2,6-dimethylphenyl)-4-[3-methoxy-4-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)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)ccc1N1CCN(C)CC1.
What is the InChIKey of 9-(2,6-dimethylphenyl)-4-[3-methoxy-4-(4-methylpiperazin-1-yl)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 WZMNAAQWSDHSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N8O2/c1-20-8-7-9-21(2)28(20)40-30(41)23-19-33-31(36-29(23)39-25-11-6-5-10-24(25)35-32(39)40)34-22-12-13-26(27(18-22)42-4)38-16-14-37(3)15-17-38/h5-13,18-19H,14-17H2,1-4H3,(H,33,34,36).
What are the key properties of 9-(2,6-dimethylphenyl)-4-[3-methoxy-4-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)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 560.66 g/mol, XLogP of 4.70, 5 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-(4-methylpiperazin-1-yl)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 11421633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).