3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide

C25H30N6O2S — CID 51894046

IUPAC3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide
SMILESCOc1ccc(C2CC3C4NN=C(CCC(=O)NCc5ccc(SC)cc5)N4C=CN3N2)cc1
InChIInChI=1S/C25H30N6O2S/c1-33-19-7-5-18(6-8-19)21-15-22-25-28-27-23(30(25)13-14-31(22)29-21)11-12-24(32)26-16-17-3-9-20(34-2)10-4-17/h3-10,13-14,21-22,25,28-29H,11-12,15-16H2,1-2H3,(H,26,32)
InChIKeyXGFFZGJEWLHSHH-UHFFFAOYSA-N
MW478.62 g/mol
LogP3.16
Rot. Bonds8

About 3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide

3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide (PubChem CID 51894046) has the molecular formula C25H30N6O2S and a molecular weight of 478.62 g/mol. Its IUPAC name is 3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide
PubChem CID51894046
Molecular FormulaC25H30N6O2S
Molecular Weight478.62 g/mol
Exact Mass478.22
IUPAC Name3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide
SMILESCOc1ccc(C2CC3C4NN=C(CCC(=O)NCc5ccc(SC)cc5)N4C=CN3N2)cc1
InChIInChI=1S/C25H30N6O2S/c1-33-19-7-5-18(6-8-19)21-15-22-25-28-27-23(30(25)13-14-31(22)29-21)11-12-24(32)26-16-17-3-9-20(34-2)10-4-17/h3-10,13-14,21-22,25,28-29H,11-12,15-16H2,1-2H3,(H,26,32)
InChIKeyXGFFZGJEWLHSHH-UHFFFAOYSA-N
XLogP3.16
TPSA81.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide?
The IUPAC name of 3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide (CID 51894046) is 3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide.
What is the SMILES notation for 3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide?
The canonical SMILES for 3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide is COc1ccc(C2CC3C4NN=C(CCC(=O)NCc5ccc(SC)cc5)N4C=CN3N2)cc1.
What is the InChIKey of 3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide?
The InChIKey is XGFFZGJEWLHSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2S/c1-33-19-7-5-18(6-8-19)21-15-22-25-28-27-23(30(25)13-14-31(22)29-21)11-12-24(32)26-16-17-3-9-20(34-2)10-4-17/h3-10,13-14,21-22,25,28-29H,11-12,15-16H2,1-2H3,(H,26,32).
What are the key properties of 3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide?
3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide has a molecular weight of 478.62 g/mol, XLogP of 3.16, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide is sourced from PubChem (CID 51894046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).