methyl 4-(8-oxo-6-phenyl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-9-yl)benzoate

C22H19N5O3 — CID 135731929

IUPACmethyl 4-(8-oxo-6-phenyl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-9-yl)benzoate
SMILESCOC(=O)c1ccc(C2C3=C(CC(c4ccccc4)CC3=O)Nc3nnnn32)cc1
InChIInChI=1S/C22H19N5O3/c1-30-21(29)15-9-7-14(8-10-15)20-19-17(23-22-24-25-26-27(20)22)11-16(12-18(19)28)13-5-3-2-4-6-13/h2-10,16,20H,11-12H2,1H3,(H,23,24,26)
InChIKeyAWSKORXDERZJSE-UHFFFAOYSA-N
MW401.43 g/mol
LogP2.88
Rot. Bonds3

About methyl 4-(8-oxo-6-phenyl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-9-yl)benzoate

methyl 4-(8-oxo-6-phenyl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-9-yl)benzoate (PubChem CID 135731929) has the molecular formula C22H19N5O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is methyl 4-(8-oxo-6-phenyl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-9-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(8-oxo-6-phenyl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-9-yl)benzoate
PubChem CID135731929
Molecular FormulaC22H19N5O3
Molecular Weight401.43 g/mol
Exact Mass401.15
IUPAC Namemethyl 4-(8-oxo-6-phenyl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-9-yl)benzoate
SMILESCOC(=O)c1ccc(C2C3=C(CC(c4ccccc4)CC3=O)Nc3nnnn32)cc1
InChIInChI=1S/C22H19N5O3/c1-30-21(29)15-9-7-14(8-10-15)20-19-17(23-22-24-25-26-27(20)22)11-16(12-18(19)28)13-5-3-2-4-6-13/h2-10,16,20H,11-12H2,1H3,(H,23,24,26)
InChIKeyAWSKORXDERZJSE-UHFFFAOYSA-N
XLogP2.88
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-(8-oxo-6-phenyl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-9-yl)benzoate with MolForge

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Related Compounds

(6S,9R)-9-(4-methoxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 136865600
(6S,9R)-6-(4-methoxyphenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 136909889
methyl 4-[(6R,9R)-6-(4-methoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoate
CID 136785953
(6R,9R)-9-(4-chlorophenyl)-6-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 135730373
(6S,9S)-9-(2,5-dimethoxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 136865605
9-(4-hydroxy-3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 135731939
methyl 4-[(6R,9S)-7-oxo-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate
CID 1038826
4-[(6S,9S)-6-(4-methoxycarbonylphenyl)-7-oxo-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 1386942
methyl 4-[(7S)-5-methyl-6-(phenylcarbamoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]benzoate
CID 1192308
methyl 4-[(6S,9R)-5-(3-methylbutanoyl)-7-oxo-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate
CID 1044554
(6S,9R)-9-(4-methoxyphenyl)-2-methyl-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135783519
9-phenyl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 135600732

Frequently Asked Questions

What is the IUPAC name of methyl 4-(8-oxo-6-phenyl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-9-yl)benzoate?
The IUPAC name of methyl 4-(8-oxo-6-phenyl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-9-yl)benzoate (CID 135731929) is methyl 4-(8-oxo-6-phenyl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-9-yl)benzoate.
What is the SMILES notation for methyl 4-(8-oxo-6-phenyl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-9-yl)benzoate?
The canonical SMILES for methyl 4-(8-oxo-6-phenyl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-9-yl)benzoate is COC(=O)c1ccc(C2C3=C(CC(c4ccccc4)CC3=O)Nc3nnnn32)cc1.
What is the InChIKey of methyl 4-(8-oxo-6-phenyl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-9-yl)benzoate?
The InChIKey is AWSKORXDERZJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3/c1-30-21(29)15-9-7-14(8-10-15)20-19-17(23-22-24-25-26-27(20)22)11-16(12-18(19)28)13-5-3-2-4-6-13/h2-10,16,20H,11-12H2,1H3,(H,23,24,26).
What are the key properties of methyl 4-(8-oxo-6-phenyl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-9-yl)benzoate?
methyl 4-(8-oxo-6-phenyl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-9-yl)benzoate has a molecular weight of 401.43 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(8-oxo-6-phenyl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-9-yl)benzoate is sourced from PubChem (CID 135731929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).