4-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]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

C37H33ClN8O — CID 11388115

IUPAC4-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]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
SMILESCc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(N4CCN(Cc5cccc(Cl)c5)CC4)cc3)nc2n2c3ccccc3nc12
InChIInChI=1S/C37H33ClN8O/c1-24-7-5-8-25(2)33(24)46-35(47)30-22-39-36(42-34(30)45-32-12-4-3-11-31(32)41-37(45)46)40-28-13-15-29(16-14-28)44-19-17-43(18-20-44)23-26-9-6-10-27(38)21-26/h3-16,21-22H,17-20,23H2,1-2H3,(H,39,40,42)
InChIKeyUUTMLGNEFWGTKF-UHFFFAOYSA-N
MW641.18 g/mol
LogP6.92
Rot. Bonds6

About 4-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]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-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]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 11388115) has the molecular formula C37H33ClN8O and a molecular weight of 641.18 g/mol. Its IUPAC name is 4-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]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-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]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 CID11388115
Molecular FormulaC37H33ClN8O
Molecular Weight641.18 g/mol
Exact Mass640.25
IUPAC Name4-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]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
SMILESCc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(N4CCN(Cc5cccc(Cl)c5)CC4)cc3)nc2n2c3ccccc3nc12
InChIInChI=1S/C37H33ClN8O/c1-24-7-5-8-25(2)33(24)46-35(47)30-22-39-36(42-34(30)45-32-12-4-3-11-31(32)41-37(45)46)40-28-13-15-29(16-14-28)44-19-17-43(18-20-44)23-26-9-6-10-27(38)21-26/h3-16,21-22H,17-20,23H2,1-2H3,(H,39,40,42)
InChIKeyUUTMLGNEFWGTKF-UHFFFAOYSA-N
XLogP6.92
TPSA83.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.18
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]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

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Related Compounds

2-tert-butyl-4-[4-[[9-(2,6-dimethylphenyl)-8-oxo-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-4-yl]amino]phenyl]piperazine-1-carboxylic acid
CID 11399356
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
9-(2,6-dimethylphenyl)-4-[3-fluoro-4-(4-propan-2-ylpiperazin-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 11786504
9-(2,6-dimethylphenyl)-4-[3-fluoro-4-(2-piperidin-1-ylethoxy)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 11169154
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
N-[2-(diethylamino)ethyl]-4-[[9-(2,6-dimethylphenyl)-8-oxo-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-4-yl]amino]-N-methylbenzamide
CID 11421938
6-(2-chloro-6-methylphenyl)-2-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]anilino]-8-methylpyrimido[4,5-d]pyridazin-5-one
CID 71223909
2-(3-chlorophenyl)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one
CID 171342701
6-[(3-chlorophenyl)methyl]-N-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 46346006
2-[[5-(4-benzylpiperazin-1-yl)-2-pyridinyl]amino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 78357916
3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(4-methylphenyl)quinoxalin-2-amine;2,2,2-trifluoroacetic acid
CID 127024389
7-benzyl-N-(3-chlorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-2-amine
CID 140970075

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]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-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]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 11388115) is 4-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]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-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]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-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]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 Cc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(N4CCN(Cc5cccc(Cl)c5)CC4)cc3)nc2n2c3ccccc3nc12.
What is the InChIKey of 4-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]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 UUTMLGNEFWGTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33ClN8O/c1-24-7-5-8-25(2)33(24)46-35(47)30-22-39-36(42-34(30)45-32-12-4-3-11-31(32)41-37(45)46)40-28-13-15-29(16-14-28)44-19-17-43(18-20-44)23-26-9-6-10-27(38)21-26/h3-16,21-22H,17-20,23H2,1-2H3,(H,39,40,42).
What are the key properties of 4-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]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-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]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 641.18 g/mol, XLogP of 6.92, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]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 11388115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).