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

C26H28N6O4 — CID 135932733

IUPAC2-[4-[(9S)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-9-yl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCOc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nnnn32)ccc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C26H28N6O4/c1-15-5-8-17(9-6-15)27-22(34)14-36-20-10-7-16(11-21(20)35-4)24-23-18(12-26(2,3)13-19(23)33)28-25-29-30-31-32(24)25/h5-11,24H,12-14H2,1-4H3,(H,27,34)(H,28,29,31)/t24-/m0/s1
InChIKeyPQYPCSTVUPOCIK-DEOSSOPVSA-N
MW488.55 g/mol
LogP3.67
Rot. Bonds6

About 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

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 (PubChem CID 135932733) has the molecular formula C26H28N6O4 and a molecular weight of 488.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[4-[(9S)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-9-yl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
PubChem CID135932733
Molecular FormulaC26H28N6O4
Molecular Weight488.55 g/mol
Exact Mass488.22
IUPAC Name2-[4-[(9S)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-9-yl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCOc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nnnn32)ccc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C26H28N6O4/c1-15-5-8-17(9-6-15)27-22(34)14-36-20-10-7-16(11-21(20)35-4)24-23-18(12-26(2,3)13-19(23)33)28-25-29-30-31-32(24)25/h5-11,24H,12-14H2,1-4H3,(H,27,34)(H,28,29,31)/t24-/m0/s1
InChIKeyPQYPCSTVUPOCIK-DEOSSOPVSA-N
XLogP3.67
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

(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
(9S)-9-(4-hydroxy-3-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
CID 135877739
2-[4-(6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)-2-methoxyphenoxy]acetamide
CID 135851136
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
7-(4-hexoxy-3-methoxyphenyl)-5-methyl-N-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135805293
2-[4-(6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)-2-methoxyphenoxy]-N,N-diethylacetamide
CID 135827322
7-(3,4-diethoxyphenyl)-5-methyl-N-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135805284
(9S)-9-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 1178841
2-[2-methoxy-4-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]-N-(4-methoxyphenyl)acetamide
CID 2968100
2-[2,6-dibromo-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenoxy]-N-(4-methylphenyl)acetamide
CID 126233672
(9S)-9-(4-hydroxy-3-methoxy-5-nitrophenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
CID 135913255

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nnnn32)ccc1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 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?
The InChIKey is PQYPCSTVUPOCIK-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H28N6O4/c1-15-5-8-17(9-6-15)27-22(34)14-36-20-10-7-16(11-21(20)35-4)24-23-18(12-26(2,3)13-19(23)33)28-25-29-30-31-32(24)25/h5-11,24H,12-14H2,1-4H3,(H,27,34)(H,28,29,31)/t24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 488.55 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135932733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).