5-(3-chlorophenyl)-4-ethyl-11-pyridin-4-yl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C21H15ClN6O — CID 30469374

IUPAC5-(3-chlorophenyl)-4-ethyl-11-pyridin-4-yl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCCc1nn2c(nnc3c(=O)n(-c4ccncc4)ccc32)c1-c1cccc(Cl)c1
InChIInChI=1S/C21H15ClN6O/c1-2-16-18(13-4-3-5-14(22)12-13)20-25-24-19-17(28(20)26-16)8-11-27(21(19)29)15-6-9-23-10-7-15/h3-12H,2H2,1H3
InChIKeyOBLNMCNHUZXHGC-UHFFFAOYSA-N
MW402.85 g/mol
LogP3.71
Rot. Bonds3

About 5-(3-chlorophenyl)-4-ethyl-11-pyridin-4-yl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

5-(3-chlorophenyl)-4-ethyl-11-pyridin-4-yl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 30469374) has the molecular formula C21H15ClN6O and a molecular weight of 402.85 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-4-ethyl-11-pyridin-4-yl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name5-(3-chlorophenyl)-4-ethyl-11-pyridin-4-yl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID30469374
Molecular FormulaC21H15ClN6O
Molecular Weight402.85 g/mol
Exact Mass402.10
IUPAC Name5-(3-chlorophenyl)-4-ethyl-11-pyridin-4-yl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCCc1nn2c(nnc3c(=O)n(-c4ccncc4)ccc32)c1-c1cccc(Cl)c1
InChIInChI=1S/C21H15ClN6O/c1-2-16-18(13-4-3-5-14(22)12-13)20-25-24-19-17(28(20)26-16)8-11-27(21(19)29)15-6-9-23-10-7-15/h3-12H,2H2,1H3
InChIKeyOBLNMCNHUZXHGC-UHFFFAOYSA-N
XLogP3.71
TPSA77.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.85
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-(3-chlorophenyl)-4-ethyl-11-pyridin-4-yl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-4-ethyl-11-pyridin-4-yl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 5-(3-chlorophenyl)-4-ethyl-11-pyridin-4-yl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 30469374) is 5-(3-chlorophenyl)-4-ethyl-11-pyridin-4-yl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 5-(3-chlorophenyl)-4-ethyl-11-pyridin-4-yl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 5-(3-chlorophenyl)-4-ethyl-11-pyridin-4-yl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is CCc1nn2c(nnc3c(=O)n(-c4ccncc4)ccc32)c1-c1cccc(Cl)c1.
What is the InChIKey of 5-(3-chlorophenyl)-4-ethyl-11-pyridin-4-yl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is OBLNMCNHUZXHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN6O/c1-2-16-18(13-4-3-5-14(22)12-13)20-25-24-19-17(28(20)26-16)8-11-27(21(19)29)15-6-9-23-10-7-15/h3-12H,2H2,1H3.
What are the key properties of 5-(3-chlorophenyl)-4-ethyl-11-pyridin-4-yl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
5-(3-chlorophenyl)-4-ethyl-11-pyridin-4-yl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 402.85 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-4-ethyl-11-pyridin-4-yl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 30469374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).