(9S)-9-(4-hydroxy-3-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one

C17H19N5O3 — CID 135877739

IUPAC(9S)-9-(4-hydroxy-3-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
SMILESCOc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nnnn32)ccc1O
InChIInChI=1S/C17H19N5O3/c1-17(2)7-10-14(12(24)8-17)15(22-16(18-10)19-20-21-22)9-4-5-11(23)13(6-9)25-3/h4-6,15,23H,7-8H2,1-3H3,(H,18,19,21)/t15-/m0/s1
InChIKeyKXQMUFZHQQNREE-HNNXBMFYSA-N
MW341.37 g/mol
LogP2.05
Rot. Bonds2

About (9S)-9-(4-hydroxy-3-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one

(9S)-9-(4-hydroxy-3-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one (PubChem CID 135877739) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is (9S)-9-(4-hydroxy-3-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(9S)-9-(4-hydroxy-3-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
PubChem CID135877739
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name(9S)-9-(4-hydroxy-3-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
SMILESCOc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nnnn32)ccc1O
InChIInChI=1S/C17H19N5O3/c1-17(2)7-10-14(12(24)8-17)15(22-16(18-10)19-20-21-22)9-4-5-11(23)13(6-9)25-3/h4-6,15,23H,7-8H2,1-3H3,(H,18,19,21)/t15-/m0/s1
InChIKeyKXQMUFZHQQNREE-HNNXBMFYSA-N
XLogP2.05
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (9S)-9-(4-hydroxy-3-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

9-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
CID 135646068
(9R)-9-(3,4-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
CID 1382072
(9S)-9-(4-hydroxy-3-methoxy-5-nitrophenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
CID 135913255
2-ethylsulfanyl-9-(4-hydroxy-3-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3160671
2-[4-[(9S)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-9-yl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 135932733
(9R)-9-(2,3-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
CID 136773562
2-(3,4-dimethoxyphenyl)-9-(3-ethoxy-4-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135814736
(9R)-6,6-dimethyl-9-(4-nitrophenyl)-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
CID 135877734
(6S)-6-(4-hydroxy-3-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[c][1,5]benzothiazepin-7-one
CID 7220141
9-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
CID 135826245
(9R)-2-[(2-chlorophenyl)methylsulfanyl]-9-(4-hydroxy-3-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 1405452
(9R)-9-(3,4-dimethoxyphenyl)-6,6-dimethyl-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611600

Frequently Asked Questions

What is the IUPAC name of (9S)-9-(4-hydroxy-3-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (9S)-9-(4-hydroxy-3-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one (CID 135877739) is (9S)-9-(4-hydroxy-3-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (9S)-9-(4-hydroxy-3-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (9S)-9-(4-hydroxy-3-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one is COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nnnn32)ccc1O.
What is the InChIKey of (9S)-9-(4-hydroxy-3-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one?
The InChIKey is KXQMUFZHQQNREE-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H19N5O3/c1-17(2)7-10-14(12(24)8-17)15(22-16(18-10)19-20-21-22)9-4-5-11(23)13(6-9)25-3/h4-6,15,23H,7-8H2,1-3H3,(H,18,19,21)/t15-/m0/s1.
What are the key properties of (9S)-9-(4-hydroxy-3-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one?
(9S)-9-(4-hydroxy-3-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one has a molecular weight of 341.37 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-(4-hydroxy-3-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135877739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).