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

C29H24N6O3 — CID 90408891

IUPAC8-[3-(2-ethoxyphenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESCCOc1ccccc1-c1cccc(-n2c(=O)c3cn[nH]c3c3cnc(Nc4ccc(OC)cc4)nc32)c1
InChIInChI=1S/C29H24N6O3/c1-3-38-25-10-5-4-9-22(25)18-7-6-8-20(15-18)35-27-23(26-24(28(35)36)17-31-34-26)16-30-29(33-27)32-19-11-13-21(37-2)14-12-19/h4-17H,3H2,1-2H3,(H,31,34)(H,30,32,33)
InChIKeySELVQPNGBJRMQP-UHFFFAOYSA-N
MW504.55 g/mol
LogP5.47
Rot. Bonds7

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

8-[3-(2-ethoxyphenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (PubChem CID 90408891) has the molecular formula C29H24N6O3 and a molecular weight of 504.55 g/mol. Its IUPAC name is 8-[3-(2-ethoxyphenyl)phenyl]-11-(4-methoxyanilino)-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-[3-(2-ethoxyphenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
PubChem CID90408891
Molecular FormulaC29H24N6O3
Molecular Weight504.55 g/mol
Exact Mass504.19
IUPAC Name8-[3-(2-ethoxyphenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESCCOc1ccccc1-c1cccc(-n2c(=O)c3cn[nH]c3c3cnc(Nc4ccc(OC)cc4)nc32)c1
InChIInChI=1S/C29H24N6O3/c1-3-38-25-10-5-4-9-22(25)18-7-6-8-20(15-18)35-27-23(26-24(28(35)36)17-31-34-26)16-30-29(33-27)32-19-11-13-21(37-2)14-12-19/h4-17H,3H2,1-2H3,(H,31,34)(H,30,32,33)
InChIKeySELVQPNGBJRMQP-UHFFFAOYSA-N
XLogP5.47
TPSA106.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.55
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-[3-(2-ethoxyphenyl)phenyl]-11-(4-methoxyanilino)-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-[3-(2-ethoxyphenyl)phenyl]-11-(4-methoxyanilino)-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-[3-(2-ethoxyphenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (CID 90408891) is 8-[3-(2-ethoxyphenyl)phenyl]-11-(4-methoxyanilino)-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-[3-(2-ethoxyphenyl)phenyl]-11-(4-methoxyanilino)-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-[3-(2-ethoxyphenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is CCOc1ccccc1-c1cccc(-n2c(=O)c3cn[nH]c3c3cnc(Nc4ccc(OC)cc4)nc32)c1.
What is the InChIKey of 8-[3-(2-ethoxyphenyl)phenyl]-11-(4-methoxyanilino)-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 SELVQPNGBJRMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N6O3/c1-3-38-25-10-5-4-9-22(25)18-7-6-8-20(15-18)35-27-23(26-24(28(35)36)17-31-34-26)16-30-29(33-27)32-19-11-13-21(37-2)14-12-19/h4-17H,3H2,1-2H3,(H,31,34)(H,30,32,33).
What are the key properties of 8-[3-(2-ethoxyphenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
8-[3-(2-ethoxyphenyl)phenyl]-11-(4-methoxyanilino)-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 504.55 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(2-ethoxyphenyl)phenyl]-11-(4-methoxyanilino)-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 90408891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).