9-(5-chloro-2-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

C30H27ClN8O2 — CID 11169051

IUPAC9-(5-chloro-2-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
SMILESCOc1ccc(Cl)cc1-n1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n2c3ccccc3nc12
InChIInChI=1S/C30H27ClN8O2/c1-36-13-15-37(16-14-36)21-10-8-20(9-11-21)33-29-32-18-22-27(35-29)38-24-6-4-3-5-23(24)34-30(38)39(28(22)40)25-17-19(31)7-12-26(25)41-2/h3-12,17-18H,13-16H2,1-2H3,(H,32,33,35)
InChIKeyFDPLIHXZXBGSNP-UHFFFAOYSA-N
MW567.05 g/mol
LogP4.74
Rot. Bonds5

About 9-(5-chloro-2-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-(5-chloro-2-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 11169051) has the molecular formula C30H27ClN8O2 and a molecular weight of 567.05 g/mol. Its IUPAC name is 9-(5-chloro-2-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-(5-chloro-2-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 CID11169051
Molecular FormulaC30H27ClN8O2
Molecular Weight567.05 g/mol
Exact Mass566.19
IUPAC Name9-(5-chloro-2-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
SMILESCOc1ccc(Cl)cc1-n1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n2c3ccccc3nc12
InChIInChI=1S/C30H27ClN8O2/c1-36-13-15-37(16-14-36)21-10-8-20(9-11-21)33-29-32-18-22-27(35-29)38-24-6-4-3-5-23(24)34-30(38)39(28(22)40)25-17-19(31)7-12-26(25)41-2/h3-12,17-18H,13-16H2,1-2H3,(H,32,33,35)
InChIKeyFDPLIHXZXBGSNP-UHFFFAOYSA-N
XLogP4.74
TPSA92.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.05
LogP ≤ 54.74
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-(5-chloro-2-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-(5-chloro-2-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 11169051) is 9-(5-chloro-2-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-(5-chloro-2-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-(5-chloro-2-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 COc1ccc(Cl)cc1-n1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n2c3ccccc3nc12.
What is the InChIKey of 9-(5-chloro-2-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 FDPLIHXZXBGSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN8O2/c1-36-13-15-37(16-14-36)21-10-8-20(9-11-21)33-29-32-18-22-27(35-29)38-24-6-4-3-5-23(24)34-30(38)39(28(22)40)25-17-19(31)7-12-26(25)41-2/h3-12,17-18H,13-16H2,1-2H3,(H,32,33,35).
What are the key properties of 9-(5-chloro-2-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-(5-chloro-2-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 567.05 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-chloro-2-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 11169051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).