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

C25H24N6O — CID 123465507

IUPAC11-[2-(4-ethylcyclohepta-1,3,6-trien-1-yl)ethylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESCCC1=CC=C(CCNc2ncc3c4[nH]ncc4c(=O)n(-c4ccccc4)c3n2)C=CC1
InChIInChI=1S/C25H24N6O/c1-2-17-7-6-8-18(12-11-17)13-14-26-25-27-15-20-22-21(16-28-30-22)24(32)31(23(20)29-25)19-9-4-3-5-10-19/h3-6,8-12,15-16H,2,7,13-14H2,1H3,(H,28,30)(H,26,27,29)
InChIKeyJHXYNVRSIYTBGT-UHFFFAOYSA-N
MW424.51 g/mol
LogP4.68
Rot. Bonds6

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

11-[2-(4-ethylcyclohepta-1,3,6-trien-1-yl)ethylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (PubChem CID 123465507) has the molecular formula C25H24N6O and a molecular weight of 424.51 g/mol. Its IUPAC name is 11-[2-(4-ethylcyclohepta-1,3,6-trien-1-yl)ethylamino]-8-phenyl-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 Name11-[2-(4-ethylcyclohepta-1,3,6-trien-1-yl)ethylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
PubChem CID123465507
Molecular FormulaC25H24N6O
Molecular Weight424.51 g/mol
Exact Mass424.20
IUPAC Name11-[2-(4-ethylcyclohepta-1,3,6-trien-1-yl)ethylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESCCC1=CC=C(CCNc2ncc3c4[nH]ncc4c(=O)n(-c4ccccc4)c3n2)C=CC1
InChIInChI=1S/C25H24N6O/c1-2-17-7-6-8-18(12-11-17)13-14-26-25-27-15-20-22-21(16-28-30-22)24(32)31(23(20)29-25)19-9-4-3-5-10-19/h3-6,8-12,15-16H,2,7,13-14H2,1H3,(H,28,30)(H,26,27,29)
InChIKeyJHXYNVRSIYTBGT-UHFFFAOYSA-N
XLogP4.68
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 11-[2-(4-ethylcyclohepta-1,3,6-trien-1-yl)ethylamino]-8-phenyl-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 11-[2-(4-ethylcyclohepta-1,3,6-trien-1-yl)ethylamino]-8-phenyl-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 11-[2-(4-ethylcyclohepta-1,3,6-trien-1-yl)ethylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (CID 123465507) is 11-[2-(4-ethylcyclohepta-1,3,6-trien-1-yl)ethylamino]-8-phenyl-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 11-[2-(4-ethylcyclohepta-1,3,6-trien-1-yl)ethylamino]-8-phenyl-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 11-[2-(4-ethylcyclohepta-1,3,6-trien-1-yl)ethylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is CCC1=CC=C(CCNc2ncc3c4[nH]ncc4c(=O)n(-c4ccccc4)c3n2)C=CC1.
What is the InChIKey of 11-[2-(4-ethylcyclohepta-1,3,6-trien-1-yl)ethylamino]-8-phenyl-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 JHXYNVRSIYTBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O/c1-2-17-7-6-8-18(12-11-17)13-14-26-25-27-15-20-22-21(16-28-30-22)24(32)31(23(20)29-25)19-9-4-3-5-10-19/h3-6,8-12,15-16H,2,7,13-14H2,1H3,(H,28,30)(H,26,27,29).
What are the key properties of 11-[2-(4-ethylcyclohepta-1,3,6-trien-1-yl)ethylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
11-[2-(4-ethylcyclohepta-1,3,6-trien-1-yl)ethylamino]-8-phenyl-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 424.51 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(4-ethylcyclohepta-1,3,6-trien-1-yl)ethylamino]-8-phenyl-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 123465507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).