7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine

C27H27ClN8O2 — CID 142413868

IUPAC7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3n3cnnc23)c1
InChIInChI=1S/C27H27ClN8O2/c1-34-8-10-35(11-9-34)19-6-4-18(5-7-19)31-27-29-15-17-12-22(26-33-30-16-36(26)25(17)32-27)21-13-20(37-2)14-23(38-3)24(21)28/h4-7,12-16H,8-11H2,1-3H3,(H,29,31,32)
InChIKeyKSVGDHYNBLZAIE-UHFFFAOYSA-N
MW531.02 g/mol
LogP4.51
Rot. Bonds6

About 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine

7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine (PubChem CID 142413868) has the molecular formula C27H27ClN8O2 and a molecular weight of 531.02 g/mol. Its IUPAC name is 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine.

Molecular Properties

Compound Name7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
PubChem CID142413868
Molecular FormulaC27H27ClN8O2
Molecular Weight531.02 g/mol
Exact Mass530.19
IUPAC Name7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3n3cnnc23)c1
InChIInChI=1S/C27H27ClN8O2/c1-34-8-10-35(11-9-34)19-6-4-18(5-7-19)31-27-29-15-17-12-22(26-33-30-16-36(26)25(17)32-27)21-13-20(37-2)14-23(38-3)24(21)28/h4-7,12-16H,8-11H2,1-3H3,(H,29,31,32)
InChIKeyKSVGDHYNBLZAIE-UHFFFAOYSA-N
XLogP4.51
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.02
LogP ≤ 54.51
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 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?
The IUPAC name of 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine (CID 142413868) is 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine.
What is the SMILES notation for 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?
The canonical SMILES for 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine is COc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3n3cnnc23)c1.
What is the InChIKey of 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?
The InChIKey is KSVGDHYNBLZAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN8O2/c1-34-8-10-35(11-9-34)19-6-4-18(5-7-19)31-27-29-15-17-12-22(26-33-30-16-36(26)25(17)32-27)21-13-20(37-2)14-23(38-3)24(21)28/h4-7,12-16H,8-11H2,1-3H3,(H,29,31,32).
What are the key properties of 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?
7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine has a molecular weight of 531.02 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine is sourced from PubChem (CID 142413868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).