9-(2,6-dimethylphenyl)-4-[4-(3-piperidin-1-ylpropoxy)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

C34H35N7O2 — CID 11455909

IUPAC9-(2,6-dimethylphenyl)-4-[4-(3-piperidin-1-ylpropoxy)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
SMILESCc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(OCCCN4CCCCC4)cc3)nc2n2c3ccccc3nc12
InChIInChI=1S/C34H35N7O2/c1-23-10-8-11-24(2)30(23)41-32(42)27-22-35-33(38-31(27)40-29-13-5-4-12-28(29)37-34(40)41)36-25-14-16-26(17-15-25)43-21-9-20-39-18-6-3-7-19-39/h4-5,8,10-17,22H,3,6-7,9,18-21H2,1-2H3,(H,35,36,38)
InChIKeyHHFKFLKVLVSVDO-UHFFFAOYSA-N
MW573.70 g/mol
LogP6.20
Rot. Bonds8

About 9-(2,6-dimethylphenyl)-4-[4-(3-piperidin-1-ylpropoxy)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-[4-(3-piperidin-1-ylpropoxy)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 11455909) has the molecular formula C34H35N7O2 and a molecular weight of 573.70 g/mol. Its IUPAC name is 9-(2,6-dimethylphenyl)-4-[4-(3-piperidin-1-ylpropoxy)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-[4-(3-piperidin-1-ylpropoxy)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 CID11455909
Molecular FormulaC34H35N7O2
Molecular Weight573.70 g/mol
Exact Mass573.29
IUPAC Name9-(2,6-dimethylphenyl)-4-[4-(3-piperidin-1-ylpropoxy)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
SMILESCc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(OCCCN4CCCCC4)cc3)nc2n2c3ccccc3nc12
InChIInChI=1S/C34H35N7O2/c1-23-10-8-11-24(2)30(23)41-32(42)27-22-35-33(38-31(27)40-29-13-5-4-12-28(29)37-34(40)41)36-25-14-16-26(17-15-25)43-21-9-20-39-18-6-3-7-19-39/h4-5,8,10-17,22H,3,6-7,9,18-21H2,1-2H3,(H,35,36,38)
InChIKeyHHFKFLKVLVSVDO-UHFFFAOYSA-N
XLogP6.20
TPSA89.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.70
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 9-(2,6-dimethylphenyl)-4-[4-(3-piperidin-1-ylpropoxy)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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Related Compounds

N-(1-(8-((3-methyl-4-((1-methyl-1H-benzo(d)imidazol-5-yl)oxy)phenyl)amino)pyrimido(5,4-d)pyrimidin-2-yl)piperidin-4-yl)acrylamide
CID 160283094
N-(((S)-1-(1-(3-ethoxyphenyl)-2-p-tolyl-1H-imidazole-4-carbonyl)-4-(quinolin-3-yl)piperazin-2-yl)methyl)acetamide
CID 44562307
1-(((S)-1-(1-(3-ethoxyphenyl)-2-p-tolyl-1H-imidazole-4-carbonyl)-4-(quinolin-3-yl)piperazin-2-yl)methyl)-3-methylurea
CID 44562309
(2R)-1-(1-(3-ethoxyphenyl)-2-p-tolyl-1H-imidazole-4-carbonyl)-N-isopropyl-4-(quinolin-3-yl)piperazine-2-carboxamide
CID 44562310
N-(((R)-1-(1-(3-ethoxyphenyl)-2-p-tolyl-1H-imidazole-4-carbonyl)-4-(quinolin-3-yl)piperazin-2-yl)methyl)acetamide
CID 44562312
(2S)-1-(1-(3-ethoxyphenyl)-2-p-tolyl-1H-imidazole-4-carbonyl)-N-isopropyl-4-(quinolin-3-yl)piperazine-2-carboxamide
CID 44562314
N-[3-[(2-oxo-1,3-dihydroimidazo[4,5-b]quinolin-7-yl)oxy]propyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide;hydrochloride
CID 49860621
N2-(4-(3-(piperidin-1-yl)propoxy)phenyl)-N4-(quinolin-3-yl)pyrimidine-2,4-diamine
CID 10275985
4-[3,5-Dimethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]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 11192985
9-(2,6-Dimethylphenyl)-4-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]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 11204217
4-[4-[3-(Dimethylamino)propoxy]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 11214762
9-(2,6-Dimethylphenyl)-4-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]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 11331007

Frequently Asked Questions

What is the IUPAC name of 9-(2,6-dimethylphenyl)-4-[4-(3-piperidin-1-ylpropoxy)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-[4-(3-piperidin-1-ylpropoxy)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 11455909) is 9-(2,6-dimethylphenyl)-4-[4-(3-piperidin-1-ylpropoxy)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-[4-(3-piperidin-1-ylpropoxy)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-[4-(3-piperidin-1-ylpropoxy)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 Cc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(OCCCN4CCCCC4)cc3)nc2n2c3ccccc3nc12.
What is the InChIKey of 9-(2,6-dimethylphenyl)-4-[4-(3-piperidin-1-ylpropoxy)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 HHFKFLKVLVSVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N7O2/c1-23-10-8-11-24(2)30(23)41-32(42)27-22-35-33(38-31(27)40-29-13-5-4-12-28(29)37-34(40)41)36-25-14-16-26(17-15-25)43-21-9-20-39-18-6-3-7-19-39/h4-5,8,10-17,22H,3,6-7,9,18-21H2,1-2H3,(H,35,36,38).
What are the key properties of 9-(2,6-dimethylphenyl)-4-[4-(3-piperidin-1-ylpropoxy)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-[4-(3-piperidin-1-ylpropoxy)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 573.70 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,6-dimethylphenyl)-4-[4-(3-piperidin-1-ylpropoxy)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 11455909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).