7-(2-chlorophenyl)-12-[[5-(2-ethylpiperazin-1-yl)-2-pyridinyl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one

C25H24ClN9O — CID 121331798

IUPAC7-(2-chlorophenyl)-12-[[5-(2-ethylpiperazin-1-yl)-2-pyridinyl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one
SMILESCCC1CNCCN1c1ccc(Nc2ncc3c(=O)n(-c4ccccc4Cl)c4nccn4c3n2)nc1
InChIInChI=1S/C25H24ClN9O/c1-2-16-13-27-9-11-33(16)17-7-8-21(29-14-17)31-24-30-15-18-22(32-24)34-12-10-28-25(34)35(23(18)36)20-6-4-3-5-19(20)26/h3-8,10,12,14-16,27H,2,9,11,13H2,1H3,(H,29,30,31,32)
InChIKeyDAZAUBILZNDKRE-UHFFFAOYSA-N
MW501.98 g/mol
LogP3.41
Rot. Bonds5

About 7-(2-chlorophenyl)-12-[[5-(2-ethylpiperazin-1-yl)-2-pyridinyl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one

7-(2-chlorophenyl)-12-[[5-(2-ethylpiperazin-1-yl)-2-pyridinyl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one (PubChem CID 121331798) has the molecular formula C25H24ClN9O and a molecular weight of 501.98 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-12-[[5-(2-ethylpiperazin-1-yl)-2-pyridinyl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one.

Molecular Properties

Compound Name7-(2-chlorophenyl)-12-[[5-(2-ethylpiperazin-1-yl)-2-pyridinyl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one
PubChem CID121331798
Molecular FormulaC25H24ClN9O
Molecular Weight501.98 g/mol
Exact Mass501.18
IUPAC Name7-(2-chlorophenyl)-12-[[5-(2-ethylpiperazin-1-yl)-2-pyridinyl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one
SMILESCCC1CNCCN1c1ccc(Nc2ncc3c(=O)n(-c4ccccc4Cl)c4nccn4c3n2)nc1
InChIInChI=1S/C25H24ClN9O/c1-2-16-13-27-9-11-33(16)17-7-8-21(29-14-17)31-24-30-15-18-22(32-24)34-12-10-28-25(34)35(23(18)36)20-6-4-3-5-19(20)26/h3-8,10,12,14-16,27H,2,9,11,13H2,1H3,(H,29,30,31,32)
InChIKeyDAZAUBILZNDKRE-UHFFFAOYSA-N
XLogP3.41
TPSA105.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.98
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 7-(2-chlorophenyl)-12-[[5-(2-ethylpiperazin-1-yl)-2-pyridinyl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenyl)-12-[[5-(2-ethylpiperazin-1-yl)-2-pyridinyl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one?
The IUPAC name of 7-(2-chlorophenyl)-12-[[5-(2-ethylpiperazin-1-yl)-2-pyridinyl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one (CID 121331798) is 7-(2-chlorophenyl)-12-[[5-(2-ethylpiperazin-1-yl)-2-pyridinyl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one.
What is the SMILES notation for 7-(2-chlorophenyl)-12-[[5-(2-ethylpiperazin-1-yl)-2-pyridinyl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one?
The canonical SMILES for 7-(2-chlorophenyl)-12-[[5-(2-ethylpiperazin-1-yl)-2-pyridinyl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one is CCC1CNCCN1c1ccc(Nc2ncc3c(=O)n(-c4ccccc4Cl)c4nccn4c3n2)nc1.
What is the InChIKey of 7-(2-chlorophenyl)-12-[[5-(2-ethylpiperazin-1-yl)-2-pyridinyl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one?
The InChIKey is DAZAUBILZNDKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN9O/c1-2-16-13-27-9-11-33(16)17-7-8-21(29-14-17)31-24-30-15-18-22(32-24)34-12-10-28-25(34)35(23(18)36)20-6-4-3-5-19(20)26/h3-8,10,12,14-16,27H,2,9,11,13H2,1H3,(H,29,30,31,32).
What are the key properties of 7-(2-chlorophenyl)-12-[[5-(2-ethylpiperazin-1-yl)-2-pyridinyl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one?
7-(2-chlorophenyl)-12-[[5-(2-ethylpiperazin-1-yl)-2-pyridinyl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one has a molecular weight of 501.98 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)-12-[[5-(2-ethylpiperazin-1-yl)-2-pyridinyl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one is sourced from PubChem (CID 121331798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).