7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(piperazin-1-ylmethyl)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 142413819

IUPAC7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(piperazin-1-ylmethyl)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(CN5CCNCC5)cc4)nc3n3cnnc23)c1
InChIInChI=1S/C27H27ClN8O2/c1-37-20-12-21(24(28)23(13-20)38-2)22-11-18-14-30-27(33-25(18)36-16-31-34-26(22)36)32-19-5-3-17(4-6-19)15-35-9-7-29-8-10-35/h3-6,11-14,16,29H,7-10,15H2,1-2H3,(H,30,32,33)
InChIKeyMOBQZZMWUAIHIL-UHFFFAOYSA-N
MW531.02 g/mol
LogP4.16
Rot. Bonds7

About 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(piperazin-1-ylmethyl)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-(piperazin-1-ylmethyl)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 142413819) 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-(piperazin-1-ylmethyl)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-(piperazin-1-ylmethyl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
PubChem CID142413819
Molecular FormulaC27H27ClN8O2
Molecular Weight531.02 g/mol
Exact Mass530.19
IUPAC Name7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(piperazin-1-ylmethyl)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(CN5CCNCC5)cc4)nc3n3cnnc23)c1
InChIInChI=1S/C27H27ClN8O2/c1-37-20-12-21(24(28)23(13-20)38-2)22-11-18-14-30-27(33-25(18)36-16-31-34-26(22)36)32-19-5-3-17(4-6-19)15-35-9-7-29-8-10-35/h3-6,11-14,16,29H,7-10,15H2,1-2H3,(H,30,32,33)
InChIKeyMOBQZZMWUAIHIL-UHFFFAOYSA-N
XLogP4.16
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.02
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(piperazin-1-ylmethyl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(piperazin-1-ylmethyl)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-(piperazin-1-ylmethyl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine (CID 142413819) is 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(piperazin-1-ylmethyl)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-(piperazin-1-ylmethyl)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-(piperazin-1-ylmethyl)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(CN5CCNCC5)cc4)nc3n3cnnc23)c1.
What is the InChIKey of 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(piperazin-1-ylmethyl)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 MOBQZZMWUAIHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN8O2/c1-37-20-12-21(24(28)23(13-20)38-2)22-11-18-14-30-27(33-25(18)36-16-31-34-26(22)36)32-19-5-3-17(4-6-19)15-35-9-7-29-8-10-35/h3-6,11-14,16,29H,7-10,15H2,1-2H3,(H,30,32,33).
What are the key properties of 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(piperazin-1-ylmethyl)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-(piperazin-1-ylmethyl)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 4.16, 7 rotatable bonds, 2 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-(piperazin-1-ylmethyl)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 142413819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).