methyl 4-[[2-(8-oxo-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-9-yl)phenoxy]methyl]benzoate

C23H21N5O4 — CID 135781187

IUPACmethyl 4-[[2-(8-oxo-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-9-yl)phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccccc2C2C3=C(CCCC3=O)Nc3nnnn32)cc1
InChIInChI=1S/C23H21N5O4/c1-31-22(30)15-11-9-14(10-12-15)13-32-19-8-3-2-5-16(19)21-20-17(6-4-7-18(20)29)24-23-25-26-27-28(21)23/h2-3,5,8-12,21H,4,6-7,13H2,1H3,(H,24,25,27)
InChIKeyPCKYZQPYWAQAPM-UHFFFAOYSA-N
MW431.45 g/mol
LogP3.06
Rot. Bonds5

About methyl 4-[[2-(8-oxo-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-9-yl)phenoxy]methyl]benzoate

methyl 4-[[2-(8-oxo-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-9-yl)phenoxy]methyl]benzoate (PubChem CID 135781187) has the molecular formula C23H21N5O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is methyl 4-[[2-(8-oxo-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-9-yl)phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(8-oxo-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-9-yl)phenoxy]methyl]benzoate
PubChem CID135781187
Molecular FormulaC23H21N5O4
Molecular Weight431.45 g/mol
Exact Mass431.16
IUPAC Namemethyl 4-[[2-(8-oxo-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-9-yl)phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccccc2C2C3=C(CCCC3=O)Nc3nnnn32)cc1
InChIInChI=1S/C23H21N5O4/c1-31-22(30)15-11-9-14(10-12-15)13-32-19-8-3-2-5-16(19)21-20-17(6-4-7-18(20)29)24-23-25-26-27-28(21)23/h2-3,5,8-12,21H,4,6-7,13H2,1H3,(H,24,25,27)
InChIKeyPCKYZQPYWAQAPM-UHFFFAOYSA-N
XLogP3.06
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 4-[[2-(8-oxo-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-9-yl)phenoxy]methyl]benzoate with MolForge

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Related Compounds

9-(2-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 135592011
(9R)-9-(2-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 734969
methyl 7-[2-[(4-ethoxycarbonylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135885074
9-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 135826463
4-[[2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]methyl]benzoic acid
CID 1312680
5-methyl-7-[2-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135827187
methyl 4-(8-oxo-6-phenyl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-9-yl)benzoate
CID 135731929
9-phenyl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 135600732
benzyl 7-[2-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135827160
5-methyl-N-(2-methylphenyl)-7-[2-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135827189
(7R)-5-methyl-N-(2-methylphenyl)-7-(2-phenylmethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 993210
(9S)-9-(4-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 135913211

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(8-oxo-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-9-yl)phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[2-(8-oxo-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-9-yl)phenoxy]methyl]benzoate (CID 135781187) is methyl 4-[[2-(8-oxo-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-9-yl)phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(8-oxo-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-9-yl)phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-(8-oxo-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-9-yl)phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccccc2C2C3=C(CCCC3=O)Nc3nnnn32)cc1.
What is the InChIKey of methyl 4-[[2-(8-oxo-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-9-yl)phenoxy]methyl]benzoate?
The InChIKey is PCKYZQPYWAQAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4/c1-31-22(30)15-11-9-14(10-12-15)13-32-19-8-3-2-5-16(19)21-20-17(6-4-7-18(20)29)24-23-25-26-27-28(21)23/h2-3,5,8-12,21H,4,6-7,13H2,1H3,(H,24,25,27).
What are the key properties of methyl 4-[[2-(8-oxo-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-9-yl)phenoxy]methyl]benzoate?
methyl 4-[[2-(8-oxo-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-9-yl)phenoxy]methyl]benzoate has a molecular weight of 431.45 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(8-oxo-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-9-yl)phenoxy]methyl]benzoate is sourced from PubChem (CID 135781187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).