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

C21H27N5O3 — CID 135826683

IUPAC9-(4-hexoxy-3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
SMILESCCCCCCOc1ccc(C2C3=C(CCCC3=O)Nc3nnnn32)cc1OC
InChIInChI=1S/C21H27N5O3/c1-3-4-5-6-12-29-17-11-10-14(13-18(17)28-2)20-19-15(8-7-9-16(19)27)22-21-23-24-25-26(20)21/h10-11,13,20H,3-9,12H2,1-2H3,(H,22,23,25)
InChIKeyBYQJPMHXCGJMKW-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.66
Rot. Bonds8

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

9-(4-hexoxy-3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one (PubChem CID 135826683) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 9-(4-hexoxy-3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(4-hexoxy-3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
PubChem CID135826683
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name9-(4-hexoxy-3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
SMILESCCCCCCOc1ccc(C2C3=C(CCCC3=O)Nc3nnnn32)cc1OC
InChIInChI=1S/C21H27N5O3/c1-3-4-5-6-12-29-17-11-10-14(13-18(17)28-2)20-19-15(8-7-9-16(19)27)22-21-23-24-25-26(20)21/h10-11,13,20H,3-9,12H2,1-2H3,(H,22,23,25)
InChIKeyBYQJPMHXCGJMKW-UHFFFAOYSA-N
XLogP3.66
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 9-(4-hexoxy-3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

9-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 135826463
9-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 135826647
(9S)-9-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 694127
9-(3-chloro-4,5-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 135693903
(9S)-9-(4-ethoxy-3-methoxyphenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136807041
2-ethylsulfanyl-9-(3-methoxy-4-propoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135696135
(9R)-9-(3,4-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
CID 1382072
(9R)-2,9-bis(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136803117
(9R)-9-(4-ethoxy-3-methoxyphenyl)-2-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135875492
7-(4-hexoxy-3-methoxyphenyl)-5-methyl-N-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135805293
2-[2-methoxy-4-(8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenoxy]acetamide
CID 135671868
(9R)-9-(2-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 734969

Frequently Asked Questions

What is the IUPAC name of 9-(4-hexoxy-3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(4-hexoxy-3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one (CID 135826683) is 9-(4-hexoxy-3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-(4-hexoxy-3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(4-hexoxy-3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one is CCCCCCOc1ccc(C2C3=C(CCCC3=O)Nc3nnnn32)cc1OC.
What is the InChIKey of 9-(4-hexoxy-3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one?
The InChIKey is BYQJPMHXCGJMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-3-4-5-6-12-29-17-11-10-14(13-18(17)28-2)20-19-15(8-7-9-16(19)27)22-21-23-24-25-26(20)21/h10-11,13,20H,3-9,12H2,1-2H3,(H,22,23,25).
What are the key properties of 9-(4-hexoxy-3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one?
9-(4-hexoxy-3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one has a molecular weight of 397.48 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-hexoxy-3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135826683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).