(6S,9S)-9-(2,5-dimethoxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one

C22H21N5O3 — CID 136865605

IUPAC(6S,9S)-9-(2,5-dimethoxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc(OC)c([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3nnnn32)c1
InChIInChI=1S/C22H21N5O3/c1-29-15-8-9-19(30-2)16(12-15)21-20-17(23-22-24-25-26-27(21)22)10-14(11-18(20)28)13-6-4-3-5-7-13/h3-9,12,14,21H,10-11H2,1-2H3,(H,23,24,26)/t14-,21-/m0/s1
InChIKeyJSQPSTVFVCFQQL-QKKBWIMNSA-N
MW403.44 g/mol
LogP3.11
Rot. Bonds4

About (6S,9S)-9-(2,5-dimethoxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one

(6S,9S)-9-(2,5-dimethoxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one (PubChem CID 136865605) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is (6S,9S)-9-(2,5-dimethoxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(6S,9S)-9-(2,5-dimethoxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
PubChem CID136865605
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name(6S,9S)-9-(2,5-dimethoxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc(OC)c([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3nnnn32)c1
InChIInChI=1S/C22H21N5O3/c1-29-15-8-9-19(30-2)16(12-15)21-20-17(23-22-24-25-26-27(21)22)10-14(11-18(20)28)13-6-4-3-5-7-13/h3-9,12,14,21H,10-11H2,1-2H3,(H,23,24,26)/t14-,21-/m0/s1
InChIKeyJSQPSTVFVCFQQL-QKKBWIMNSA-N
XLogP3.11
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.11
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
(6R,9R)-9-(2,5-dimethoxyphenyl)-6-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913562
(6S,9R)-6-(4-methoxyphenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 136909889
(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-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913665
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
(6S,9S)-6-(2,4-dimethoxyphenyl)-9-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611472
(4R,7S)-4-(2,5-dimethoxyphenyl)-3-methyl-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 136746367
ethyl (4R,7R)-4-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1110651
(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

Frequently Asked Questions

What is the IUPAC name of (6S,9S)-9-(2,5-dimethoxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (6S,9S)-9-(2,5-dimethoxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one (CID 136865605) is (6S,9S)-9-(2,5-dimethoxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (6S,9S)-9-(2,5-dimethoxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (6S,9S)-9-(2,5-dimethoxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one is COc1ccc(OC)c([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3nnnn32)c1.
What is the InChIKey of (6S,9S)-9-(2,5-dimethoxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one?
The InChIKey is JSQPSTVFVCFQQL-QKKBWIMNSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-29-15-8-9-19(30-2)16(12-15)21-20-17(23-22-24-25-26-27(21)22)10-14(11-18(20)28)13-6-4-3-5-7-13/h3-9,12,14,21H,10-11H2,1-2H3,(H,23,24,26)/t14-,21-/m0/s1.
What are the key properties of (6S,9S)-9-(2,5-dimethoxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one?
(6S,9S)-9-(2,5-dimethoxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one has a molecular weight of 403.44 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S)-9-(2,5-dimethoxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 136865605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).