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

C29H23Cl3N8O — CID 11192751

IUPAC4-[4-(4-methylpiperazin-1-yl)anilino]-9-(2,4,6-trichlorophenyl)-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one
SMILESCN1CCN(c2ccc(Nc3ncc4c(=O)n(-c5c(Cl)cc(Cl)cc5Cl)c5nc6ccccc6n5c4n3)cc2)CC1
InChIInChI=1S/C29H23Cl3N8O/c1-37-10-12-38(13-11-37)19-8-6-18(7-9-19)34-28-33-16-20-26(36-28)39-24-5-3-2-4-23(24)35-29(39)40(27(20)41)25-21(31)14-17(30)15-22(25)32/h2-9,14-16H,10-13H2,1H3,(H,33,34,36)
InChIKeyLSUOLDVCRALNRA-UHFFFAOYSA-N
MW605.92 g/mol
LogP6.04
Rot. Bonds4

About 4-[4-(4-methylpiperazin-1-yl)anilino]-9-(2,4,6-trichlorophenyl)-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-[4-(4-methylpiperazin-1-yl)anilino]-9-(2,4,6-trichlorophenyl)-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 11192751) has the molecular formula C29H23Cl3N8O and a molecular weight of 605.92 g/mol. Its IUPAC name is 4-[4-(4-methylpiperazin-1-yl)anilino]-9-(2,4,6-trichlorophenyl)-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-[4-(4-methylpiperazin-1-yl)anilino]-9-(2,4,6-trichlorophenyl)-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 CID11192751
Molecular FormulaC29H23Cl3N8O
Molecular Weight605.92 g/mol
Exact Mass604.11
IUPAC Name4-[4-(4-methylpiperazin-1-yl)anilino]-9-(2,4,6-trichlorophenyl)-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one
SMILESCN1CCN(c2ccc(Nc3ncc4c(=O)n(-c5c(Cl)cc(Cl)cc5Cl)c5nc6ccccc6n5c4n3)cc2)CC1
InChIInChI=1S/C29H23Cl3N8O/c1-37-10-12-38(13-11-37)19-8-6-18(7-9-19)34-28-33-16-20-26(36-28)39-24-5-3-2-4-23(24)35-29(39)40(27(20)41)25-21(31)14-17(30)15-22(25)32/h2-9,14-16H,10-13H2,1H3,(H,33,34,36)
InChIKeyLSUOLDVCRALNRA-UHFFFAOYSA-N
XLogP6.04
TPSA83.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.92
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 4-[4-(4-methylpiperazin-1-yl)anilino]-9-(2,4,6-trichlorophenyl)-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-[4-(4-methylpiperazin-1-yl)anilino]-9-(2,4,6-trichlorophenyl)-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 11192751) is 4-[4-(4-methylpiperazin-1-yl)anilino]-9-(2,4,6-trichlorophenyl)-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-[4-(4-methylpiperazin-1-yl)anilino]-9-(2,4,6-trichlorophenyl)-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-[4-(4-methylpiperazin-1-yl)anilino]-9-(2,4,6-trichlorophenyl)-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 CN1CCN(c2ccc(Nc3ncc4c(=O)n(-c5c(Cl)cc(Cl)cc5Cl)c5nc6ccccc6n5c4n3)cc2)CC1.
What is the InChIKey of 4-[4-(4-methylpiperazin-1-yl)anilino]-9-(2,4,6-trichlorophenyl)-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 LSUOLDVCRALNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl3N8O/c1-37-10-12-38(13-11-37)19-8-6-18(7-9-19)34-28-33-16-20-26(36-28)39-24-5-3-2-4-23(24)35-29(39)40(27(20)41)25-21(31)14-17(30)15-22(25)32/h2-9,14-16H,10-13H2,1H3,(H,33,34,36).
What are the key properties of 4-[4-(4-methylpiperazin-1-yl)anilino]-9-(2,4,6-trichlorophenyl)-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-[4-(4-methylpiperazin-1-yl)anilino]-9-(2,4,6-trichlorophenyl)-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 605.92 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylpiperazin-1-yl)anilino]-9-(2,4,6-trichlorophenyl)-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 11192751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).