9-(2-ethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one

C18H21N5O2 — CID 4591591

IUPAC9-(2-ethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
SMILESCCOc1ccccc1C1C2=C(CC(C)(C)CC2=O)Nc2nnnn21
InChIInChI=1S/C18H21N5O2/c1-4-25-14-8-6-5-7-11(14)16-15-12(9-18(2,3)10-13(15)24)19-17-20-21-22-23(16)17/h5-8,16H,4,9-10H2,1-3H3,(H,19,20,22)
InChIKeyPWDKZSIDOOWOIA-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.73
Rot. Bonds3

About 9-(2-ethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one

9-(2-ethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one (PubChem CID 4591591) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 9-(2-ethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(2-ethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
PubChem CID4591591
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name9-(2-ethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
SMILESCCOc1ccccc1C1C2=C(CC(C)(C)CC2=O)Nc2nnnn21
InChIInChI=1S/C18H21N5O2/c1-4-25-14-8-6-5-7-11(14)16-15-12(9-18(2,3)10-13(15)24)19-17-20-21-22-23(16)17/h5-8,16H,4,9-10H2,1-3H3,(H,19,20,22)
InChIKeyPWDKZSIDOOWOIA-UHFFFAOYSA-N
XLogP2.73
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(2-ethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(2-ethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one (CID 4591591) is 9-(2-ethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-(2-ethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(2-ethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one is CCOc1ccccc1C1C2=C(CC(C)(C)CC2=O)Nc2nnnn21.
What is the InChIKey of 9-(2-ethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one?
The InChIKey is PWDKZSIDOOWOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-4-25-14-8-6-5-7-11(14)16-15-12(9-18(2,3)10-13(15)24)19-17-20-21-22-23(16)17/h5-8,16H,4,9-10H2,1-3H3,(H,19,20,22).
What are the key properties of 9-(2-ethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one?
9-(2-ethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one has a molecular weight of 339.40 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-ethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 4591591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).