(6S,9R)-6-(4-methoxyphenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one

C20H18N6O2 — CID 136909889

IUPAC(6S,9R)-6-(4-methoxyphenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nnnn2[C@@H]3c2cccnc2)cc1
InChIInChI=1S/C20H18N6O2/c1-28-15-6-4-12(5-7-15)14-9-16-18(17(27)10-14)19(13-3-2-8-21-11-13)26-20(22-16)23-24-25-26/h2-8,11,14,19H,9-10H2,1H3,(H,22,23,25)/t14-,19+/m0/s1
InChIKeyJOEZYRODWKXFMM-IFXJQAMLSA-N
MW374.40 g/mol
LogP2.49
Rot. Bonds3

About (6S,9R)-6-(4-methoxyphenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one

(6S,9R)-6-(4-methoxyphenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one (PubChem CID 136909889) has the molecular formula C20H18N6O2 and a molecular weight of 374.40 g/mol. Its IUPAC name is (6S,9R)-6-(4-methoxyphenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(6S,9R)-6-(4-methoxyphenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
PubChem CID136909889
Molecular FormulaC20H18N6O2
Molecular Weight374.40 g/mol
Exact Mass374.15
IUPAC Name(6S,9R)-6-(4-methoxyphenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nnnn2[C@@H]3c2cccnc2)cc1
InChIInChI=1S/C20H18N6O2/c1-28-15-6-4-12(5-7-15)14-9-16-18(17(27)10-14)19(13-3-2-8-21-11-13)26-20(22-16)23-24-25-26/h2-8,11,14,19H,9-10H2,1H3,(H,22,23,25)/t14-,19+/m0/s1
InChIKeyJOEZYRODWKXFMM-IFXJQAMLSA-N
XLogP2.49
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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
9-(4-hydroxy-3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 135731939
(3S,12S)-3-(4-methoxyphenyl)-12-pyridin-3-yl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 1259086
(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
methyl 4-(8-oxo-6-phenyl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-9-yl)benzoate
CID 135731929
9-(3-ethoxy-4-hydroxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 135731938
(6R,9S)-2-amino-6-(3,4-dimethoxyphenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913911
(6R,9S)-2-methyl-6-phenyl-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135557420
(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
(6S,9R)-9-pyridin-3-yl-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913646
(6S,9R)-9-(4-methoxyphenyl)-5-(3-methylbutanoyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1425539

Frequently Asked Questions

What is the IUPAC name of (6S,9R)-6-(4-methoxyphenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (6S,9R)-6-(4-methoxyphenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one (CID 136909889) is (6S,9R)-6-(4-methoxyphenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (6S,9R)-6-(4-methoxyphenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (6S,9R)-6-(4-methoxyphenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one is COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nnnn2[C@@H]3c2cccnc2)cc1.
What is the InChIKey of (6S,9R)-6-(4-methoxyphenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one?
The InChIKey is JOEZYRODWKXFMM-IFXJQAMLSA-N. The full InChI is InChI=1S/C20H18N6O2/c1-28-15-6-4-12(5-7-15)14-9-16-18(17(27)10-14)19(13-3-2-8-21-11-13)26-20(22-16)23-24-25-26/h2-8,11,14,19H,9-10H2,1H3,(H,22,23,25)/t14-,19+/m0/s1.
What are the key properties of (6S,9R)-6-(4-methoxyphenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one?
(6S,9R)-6-(4-methoxyphenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one has a molecular weight of 374.40 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9R)-6-(4-methoxyphenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 136909889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).