9-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one

C22H19Cl2N5O3 — CID 135826647

About 9-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one

9-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one (PubChem CID 135826647) has the molecular formula C22H19Cl2N5O3 and a molecular weight of 472.33 g/mol. Its IUPAC name is 9-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 9-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135826647
• Molecular Formula: C22H19Cl2N5O3
• Molecular Weight: 472.33 g/mol
• Exact Mass: 471.09
• IUPAC Name: 9-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
• SMILES: COc1cc(C2C3=C(CCCC3=O)Nc3nnnn32)ccc1OCc1c(Cl)cccc1Cl
• InChI: InChI=1S/C22H19Cl2N5O3/c1-31-19-10-12(8-9-18(19)32-11-13-14(23)4-2-5-15(13)24)21-20-16(6-3-7-17(20)30)25-22-26-27-28-29(21)22/h2,4-5,8-10,21H,3,6-7,11H2,1H3,(H,25,26,28)
• InChIKey: QPPRXPDFGCADNE-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.33
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 9-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one?

The IUPAC name of 9-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one (CID 135826647) is 9-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one.

What is the SMILES notation for 9-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for 9-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one is COc1cc(C2C3=C(CCCC3=O)Nc3nnnn32)ccc1OCc1c(Cl)cccc1Cl.

What is the InChIKey of 9-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one?

The InChIKey is QPPRXPDFGCADNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N5O3/c1-31-19-10-12(8-9-18(19)32-11-13-14(23)4-2-5-15(13)24)21-20-16(6-3-7-17(20)30)25-22-26-27-28-29(21)22/h2,4-5,8-10,21H,3,6-7,11H2,1H3,(H,25,26,28).

What are the key properties of 9-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one?

9-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one has a molecular weight of 472.33 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135826647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).