octyl (7R)-7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C22H31N5O4 — CID 136719849

IUPACoctyl (7R)-7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCCCCCCOC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1cccc(OC)c1OC
InChIInChI=1S/C22H31N5O4/c1-5-6-7-8-9-10-14-31-21(28)18-15(2)23-22-24-25-26-27(22)19(18)16-12-11-13-17(29-3)20(16)30-4/h11-13,19H,5-10,14H2,1-4H3,(H,23,24,26)/t19-/m1/s1
InChIKeyITZJIOCVPVVIGE-LJQANCHMSA-N
MW429.52 g/mol
LogP3.88
Rot. Bonds11

About octyl (7R)-7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

octyl (7R)-7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 136719849) has the molecular formula C22H31N5O4 and a molecular weight of 429.52 g/mol. Its IUPAC name is octyl (7R)-7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameoctyl (7R)-7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID136719849
Molecular FormulaC22H31N5O4
Molecular Weight429.52 g/mol
Exact Mass429.24
IUPAC Nameoctyl (7R)-7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCCCCCCOC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1cccc(OC)c1OC
InChIInChI=1S/C22H31N5O4/c1-5-6-7-8-9-10-14-31-21(28)18-15(2)23-22-24-25-26-27(22)19(18)16-12-11-13-17(29-3)20(16)30-4/h11-13,19H,5-10,14H2,1-4H3,(H,23,24,26)/t19-/m1/s1
InChIKeyITZJIOCVPVVIGE-LJQANCHMSA-N
XLogP3.88
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze octyl (7R)-7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

butyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 3239549
heptyl 7-(2-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572491
pentyl 7-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135545752
pentyl (7R)-7-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136842907
propyl (7R)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135845750
methyl (7R)-7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 696125
pentyl (7S)-7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136842912
heptyl 4-(2,3-dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 22425854
heptyl (7R)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136719959
heptyl (7R)-5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136719941
pentyl (7R)-7-(4-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136672365
heptyl (7S)-7-(4-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136719954

Frequently Asked Questions

What is the IUPAC name of octyl (7R)-7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of octyl (7R)-7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 136719849) is octyl (7R)-7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for octyl (7R)-7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for octyl (7R)-7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CCCCCCCCOC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1cccc(OC)c1OC.
What is the InChIKey of octyl (7R)-7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is ITZJIOCVPVVIGE-LJQANCHMSA-N. The full InChI is InChI=1S/C22H31N5O4/c1-5-6-7-8-9-10-14-31-21(28)18-15(2)23-22-24-25-26-27(22)19(18)16-12-11-13-17(29-3)20(16)30-4/h11-13,19H,5-10,14H2,1-4H3,(H,23,24,26)/t19-/m1/s1.
What are the key properties of octyl (7R)-7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
octyl (7R)-7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 429.52 g/mol, XLogP of 3.88, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for octyl (7R)-7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 136719849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).