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

C34H35N7O5 — CID 11444953

IUPAC4-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)anilino]-9-(2,6-dimethylphenyl)-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)cc(OC)c1OCCN1CCOCC1
InChIInChI=1S/C34H35N7O5/c1-21-8-7-9-22(2)29(21)41-32(42)24-20-35-33(38-31(24)40-26-11-6-5-10-25(26)37-34(40)41)36-23-18-27(43-3)30(28(19-23)44-4)46-17-14-39-12-15-45-16-13-39/h5-11,18-20H,12-17H2,1-4H3,(H,35,36,38)
InChIKeyNBCNLDUNNGODFI-UHFFFAOYSA-N
MW621.70 g/mol
LogP4.67
Rot. Bonds9

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

4-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)anilino]-9-(2,6-dimethylphenyl)-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 11444953) has the molecular formula C34H35N7O5 and a molecular weight of 621.70 g/mol. Its IUPAC name is 4-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)anilino]-9-(2,6-dimethylphenyl)-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 Name4-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)anilino]-9-(2,6-dimethylphenyl)-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 CID11444953
Molecular FormulaC34H35N7O5
Molecular Weight621.70 g/mol
Exact Mass621.27
IUPAC Name4-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)anilino]-9-(2,6-dimethylphenyl)-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)cc(OC)c1OCCN1CCOCC1
InChIInChI=1S/C34H35N7O5/c1-21-8-7-9-22(2)29(21)41-32(42)24-20-35-33(38-31(24)40-26-11-6-5-10-25(26)37-34(40)41)36-23-18-27(43-3)30(28(19-23)44-4)46-17-14-39-12-15-45-16-13-39/h5-11,18-20H,12-17H2,1-4H3,(H,35,36,38)
InChIKeyNBCNLDUNNGODFI-UHFFFAOYSA-N
XLogP4.67
TPSA117.27 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.70
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 4-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)anilino]-9-(2,6-dimethylphenyl)-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

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 4-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)anilino]-9-(2,6-dimethylphenyl)-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 4-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)anilino]-9-(2,6-dimethylphenyl)-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 11444953) is 4-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)anilino]-9-(2,6-dimethylphenyl)-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 4-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)anilino]-9-(2,6-dimethylphenyl)-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 4-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)anilino]-9-(2,6-dimethylphenyl)-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)cc(OC)c1OCCN1CCOCC1.
What is the InChIKey of 4-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)anilino]-9-(2,6-dimethylphenyl)-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 NBCNLDUNNGODFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N7O5/c1-21-8-7-9-22(2)29(21)41-32(42)24-20-35-33(38-31(24)40-26-11-6-5-10-25(26)37-34(40)41)36-23-18-27(43-3)30(28(19-23)44-4)46-17-14-39-12-15-45-16-13-39/h5-11,18-20H,12-17H2,1-4H3,(H,35,36,38).
What are the key properties of 4-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)anilino]-9-(2,6-dimethylphenyl)-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one?
4-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)anilino]-9-(2,6-dimethylphenyl)-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 621.70 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)anilino]-9-(2,6-dimethylphenyl)-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 11444953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).