9-(3-methoxyphenyl)-4-[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

C30H28N8O2 — CID 11489476

IUPAC9-(3-methoxyphenyl)-4-[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
SMILESCOc1cccc(-n2c(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3n3c4ccccc4nc23)c1
InChIInChI=1S/C30H28N8O2/c1-35-14-16-36(17-15-35)21-12-10-20(11-13-21)32-29-31-19-24-27(34-29)38-26-9-4-3-8-25(26)33-30(38)37(28(24)39)22-6-5-7-23(18-22)40-2/h3-13,18-19H,14-17H2,1-2H3,(H,31,32,34)
InChIKeyXIDSPMAZIGCQNP-UHFFFAOYSA-N
MW532.61 g/mol
LogP4.09
Rot. Bonds5

About 9-(3-methoxyphenyl)-4-[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-(3-methoxyphenyl)-4-[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 11489476) has the molecular formula C30H28N8O2 and a molecular weight of 532.61 g/mol. Its IUPAC name is 9-(3-methoxyphenyl)-4-[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-(3-methoxyphenyl)-4-[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 CID11489476
Molecular FormulaC30H28N8O2
Molecular Weight532.61 g/mol
Exact Mass532.23
IUPAC Name9-(3-methoxyphenyl)-4-[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
SMILESCOc1cccc(-n2c(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3n3c4ccccc4nc23)c1
InChIInChI=1S/C30H28N8O2/c1-35-14-16-36(17-15-35)21-12-10-20(11-13-21)32-29-31-19-24-27(34-29)38-26-9-4-3-8-25(26)33-30(38)37(28(24)39)22-6-5-7-23(18-22)40-2/h3-13,18-19H,14-17H2,1-2H3,(H,31,32,34)
InChIKeyXIDSPMAZIGCQNP-UHFFFAOYSA-N
XLogP4.09
TPSA92.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.61
LogP ≤ 54.09
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-(3-methoxyphenyl)-4-[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-(3-methoxyphenyl)-4-[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 11489476) is 9-(3-methoxyphenyl)-4-[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-(3-methoxyphenyl)-4-[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-(3-methoxyphenyl)-4-[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 COc1cccc(-n2c(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3n3c4ccccc4nc23)c1.
What is the InChIKey of 9-(3-methoxyphenyl)-4-[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 XIDSPMAZIGCQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N8O2/c1-35-14-16-36(17-15-35)21-12-10-20(11-13-21)32-29-31-19-24-27(34-29)38-26-9-4-3-8-25(26)33-30(38)37(28(24)39)22-6-5-7-23(18-22)40-2/h3-13,18-19H,14-17H2,1-2H3,(H,31,32,34).
What are the key properties of 9-(3-methoxyphenyl)-4-[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-(3-methoxyphenyl)-4-[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 532.61 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-methoxyphenyl)-4-[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 11489476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).