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

C17H18N6O5 — CID 135913255

IUPAC(9S)-9-(4-hydroxy-3-methoxy-5-nitrophenyl)-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)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H18N6O5/c1-17(2)6-9-13(11(24)7-17)14(22-16(18-9)19-20-21-22)8-4-10(23(26)27)15(25)12(5-8)28-3/h4-5,14,25H,6-7H2,1-3H3,(H,18,19,21)/t14-/m0/s1
InChIKeyOICUDOKGSOYICX-AWEZNQCLSA-N
MW386.37 g/mol
LogP1.95
Rot. Bonds3

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

(9S)-9-(4-hydroxy-3-methoxy-5-nitrophenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one (PubChem CID 135913255) has the molecular formula C17H18N6O5 and a molecular weight of 386.37 g/mol. Its IUPAC name is (9S)-9-(4-hydroxy-3-methoxy-5-nitrophenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(9S)-9-(4-hydroxy-3-methoxy-5-nitrophenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
PubChem CID135913255
Molecular FormulaC17H18N6O5
Molecular Weight386.37 g/mol
Exact Mass386.13
IUPAC Name(9S)-9-(4-hydroxy-3-methoxy-5-nitrophenyl)-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)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H18N6O5/c1-17(2)6-9-13(11(24)7-17)14(22-16(18-9)19-20-21-22)8-4-10(23(26)27)15(25)12(5-8)28-3/h4-5,14,25H,6-7H2,1-3H3,(H,18,19,21)/t14-/m0/s1
InChIKeyOICUDOKGSOYICX-AWEZNQCLSA-N
XLogP1.95
TPSA145.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(9S)-9-(4-hydroxy-3-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
CID 135877739
(9R)-9-(3,4-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
CID 1382072
9-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
CID 135646068
(9R)-6,6-dimethyl-9-(4-nitrophenyl)-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
CID 135877734
(4S)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 42548919
(9R)-9-(2,3-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
CID 136773562
(4R)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2,7,7-trimethyl-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one
CID 1309120
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
(10S)-10-(4-hydroxy-3-methoxy-5-nitrophenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27879535
9-(4-hydroxy-3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 135731939
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
9-(4-hydroxy-3-methoxy-5-nitrophenyl)-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 126037798

Frequently Asked Questions

What is the IUPAC name of (9S)-9-(4-hydroxy-3-methoxy-5-nitrophenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (9S)-9-(4-hydroxy-3-methoxy-5-nitrophenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one (CID 135913255) is (9S)-9-(4-hydroxy-3-methoxy-5-nitrophenyl)-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-methoxy-5-nitrophenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (9S)-9-(4-hydroxy-3-methoxy-5-nitrophenyl)-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)cc([N+](=O)[O-])c1O.
What is the InChIKey of (9S)-9-(4-hydroxy-3-methoxy-5-nitrophenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one?
The InChIKey is OICUDOKGSOYICX-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18N6O5/c1-17(2)6-9-13(11(24)7-17)14(22-16(18-9)19-20-21-22)8-4-10(23(26)27)15(25)12(5-8)28-3/h4-5,14,25H,6-7H2,1-3H3,(H,18,19,21)/t14-/m0/s1.
What are the key properties of (9S)-9-(4-hydroxy-3-methoxy-5-nitrophenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one?
(9S)-9-(4-hydroxy-3-methoxy-5-nitrophenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one has a molecular weight of 386.37 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-(4-hydroxy-3-methoxy-5-nitrophenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135913255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).