(9R)-9-(2,3-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one

C18H21N5O3 — CID 136773562

IUPAC(9R)-9-(2,3-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
SMILESCOc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nnnn32)c1OC
InChIInChI=1S/C18H21N5O3/c1-18(2)8-11-14(12(24)9-18)15(23-17(19-11)20-21-22-23)10-6-5-7-13(25-3)16(10)26-4/h5-7,15H,8-9H2,1-4H3,(H,19,20,22)/t15-/m1/s1
InChIKeyPBYKELMZDJEGQM-OAHLLOKOSA-N
MW355.40 g/mol
LogP2.35
Rot. Bonds3

About (9R)-9-(2,3-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one

(9R)-9-(2,3-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one (PubChem CID 136773562) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is (9R)-9-(2,3-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(9R)-9-(2,3-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
PubChem CID136773562
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name(9R)-9-(2,3-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
SMILESCOc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nnnn32)c1OC
InChIInChI=1S/C18H21N5O3/c1-18(2)8-11-14(12(24)9-18)15(23-17(19-11)20-21-22-23)10-6-5-7-13(25-3)16(10)26-4/h5-7,15H,8-9H2,1-4H3,(H,19,20,22)/t15-/m1/s1
InChIKeyPBYKELMZDJEGQM-OAHLLOKOSA-N
XLogP2.35
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (9R)-9-(2,3-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

9-(2,3-dimethoxyphenyl)-2-(2-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135592086
9-(2,3-dichlorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
CID 135646051
(9S)-9-(2,3-dimethoxyphenyl)-6,6-dimethyl-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136690483
(9R)-9-(3,4-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
CID 1382072
(9S)-9-(2,3-dimethoxyphenyl)-2-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135935429
(9S)-9-(4-hydroxy-3-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
CID 135877739
9-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
CID 135646068
(9R)-9-(2-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 734969
(6R)-5-acetyl-6-(2,3-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1365545
(9S)-9-(2,3-dimethoxyphenyl)-2-[(3-fluorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136806961
2,9-bis(2-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135769199
4-(2,3-dimethoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 2997035

Frequently Asked Questions

What is the IUPAC name of (9R)-9-(2,3-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (9R)-9-(2,3-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one (CID 136773562) is (9R)-9-(2,3-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (9R)-9-(2,3-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (9R)-9-(2,3-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one is COc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nnnn32)c1OC.
What is the InChIKey of (9R)-9-(2,3-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one?
The InChIKey is PBYKELMZDJEGQM-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-18(2)8-11-14(12(24)9-18)15(23-17(19-11)20-21-22-23)10-6-5-7-13(25-3)16(10)26-4/h5-7,15H,8-9H2,1-4H3,(H,19,20,22)/t15-/m1/s1.
What are the key properties of (9R)-9-(2,3-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one?
(9R)-9-(2,3-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one has a molecular weight of 355.40 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-9-(2,3-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 136773562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).