8-phenyl-11-(2-pyridin-4-ylethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

C21H17N7O — CID 90408314

IUPAC8-phenyl-11-(2-pyridin-4-ylethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESO=c1c2cn[nH]c2c2cnc(NCCc3ccncc3)nc2n1-c1ccccc1
InChIInChI=1S/C21H17N7O/c29-20-17-13-25-27-18(17)16-12-24-21(23-11-8-14-6-9-22-10-7-14)26-19(16)28(20)15-4-2-1-3-5-15/h1-7,9-10,12-13H,8,11H2,(H,25,27)(H,23,24,26)
InChIKeyQOWTUDHRLCTEKE-UHFFFAOYSA-N
MW383.42 g/mol
LogP2.71
Rot. Bonds5

About 8-phenyl-11-(2-pyridin-4-ylethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

8-phenyl-11-(2-pyridin-4-ylethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (PubChem CID 90408314) has the molecular formula C21H17N7O and a molecular weight of 383.42 g/mol. Its IUPAC name is 8-phenyl-11-(2-pyridin-4-ylethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one.

Molecular Properties

Compound Name8-phenyl-11-(2-pyridin-4-ylethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
PubChem CID90408314
Molecular FormulaC21H17N7O
Molecular Weight383.42 g/mol
Exact Mass383.15
IUPAC Name8-phenyl-11-(2-pyridin-4-ylethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESO=c1c2cn[nH]c2c2cnc(NCCc3ccncc3)nc2n1-c1ccccc1
InChIInChI=1S/C21H17N7O/c29-20-17-13-25-27-18(17)16-12-24-21(23-11-8-14-6-9-22-10-7-14)26-19(16)28(20)15-4-2-1-3-5-15/h1-7,9-10,12-13H,8,11H2,(H,25,27)(H,23,24,26)
InChIKeyQOWTUDHRLCTEKE-UHFFFAOYSA-N
XLogP2.71
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-phenyl-11-(2-pyridin-4-ylethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-phenyl-11-(2-pyridin-4-ylethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The IUPAC name of 8-phenyl-11-(2-pyridin-4-ylethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (CID 90408314) is 8-phenyl-11-(2-pyridin-4-ylethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one.
What is the SMILES notation for 8-phenyl-11-(2-pyridin-4-ylethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The canonical SMILES for 8-phenyl-11-(2-pyridin-4-ylethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is O=c1c2cn[nH]c2c2cnc(NCCc3ccncc3)nc2n1-c1ccccc1.
What is the InChIKey of 8-phenyl-11-(2-pyridin-4-ylethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The InChIKey is QOWTUDHRLCTEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7O/c29-20-17-13-25-27-18(17)16-12-24-21(23-11-8-14-6-9-22-10-7-14)26-19(16)28(20)15-4-2-1-3-5-15/h1-7,9-10,12-13H,8,11H2,(H,25,27)(H,23,24,26).
What are the key properties of 8-phenyl-11-(2-pyridin-4-ylethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
8-phenyl-11-(2-pyridin-4-ylethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one has a molecular weight of 383.42 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-phenyl-11-(2-pyridin-4-ylethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is sourced from PubChem (CID 90408314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).