(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-(1,2-dihydro-1,2,3,5-tetrazin-6-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate

C30H32N6O6 — CID 132601875

IUPAC(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-(1,2-dihydro-1,2,3,5-tetrazin-6-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate
SMILESCCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2C2=NC=NNN2)cc1
InChIInChI=1S/C30H32N6O6/c1-5-8-24-33-26(30(3,4)39)25(28(37)40-16-23-18(2)41-29(38)42-23)36(24)15-19-11-13-20(14-12-19)21-9-6-7-10-22(21)27-31-17-32-35-34-27/h6-7,9-14,17,35,39H,5,8,15-16H2,1-4H3,(H,31,32,34)
InChIKeyRXCFCYCMWAYPLR-UHFFFAOYSA-N
MW572.62 g/mol
LogP3.79
Rot. Bonds10

About (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-(1,2-dihydro-1,2,3,5-tetrazin-6-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-(1,2-dihydro-1,2,3,5-tetrazin-6-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate (PubChem CID 132601875) has the molecular formula C30H32N6O6 and a molecular weight of 572.62 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-(1,2-dihydro-1,2,3,5-tetrazin-6-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate.

Molecular Properties

Compound Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-(1,2-dihydro-1,2,3,5-tetrazin-6-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate
PubChem CID132601875
Molecular FormulaC30H32N6O6
Molecular Weight572.62 g/mol
Exact Mass572.24
IUPAC Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-(1,2-dihydro-1,2,3,5-tetrazin-6-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate
SMILESCCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2C2=NC=NNN2)cc1
InChIInChI=1S/C30H32N6O6/c1-5-8-24-33-26(30(3,4)39)25(28(37)40-16-23-18(2)41-29(38)42-23)36(24)15-19-11-13-20(14-12-19)21-9-6-7-10-22(21)27-31-17-32-35-34-27/h6-7,9-14,17,35,39H,5,8,15-16H2,1-4H3,(H,31,32,34)
InChIKeyRXCFCYCMWAYPLR-UHFFFAOYSA-N
XLogP3.79
TPSA156.48 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.62
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-(1,2-dihydro-1,2,3,5-tetrazin-6-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate with MolForge

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Related Compounds

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-(2-hydroxypropan-2-yl)-3-[[4-[2-(2-methyl-1,3-dihydrotetrazol-5-yl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylate
CID 135266069
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-(2-hydroxypropan-2-yl)-3-[[4-[2-(2-nitrosotetrazol-5-yl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylate
CID 175678781
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-(N'-hydrazinylcarbamimidoyl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate
CID 148712702
(5-octyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate
CID 52948661
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethyl-5-(2-hydroxypropan-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 19036090
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-(2-methoxypropan-2-yl)-3-[(4-phenylphenyl)methyl]-2-propylimidazole-4-carboxylate
CID 73357600
[5-(chloromethyl)-2-oxo-1,3-dioxol-4-yl]methyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-(2-methoxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-prop-1-en-2-yl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 157288611
deuteriomethane;deuteriooxymethane;ethane;5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-(2-hydroxypropan-2-yl)-3-[[4-[2-(2-methyltetrazol-5-yl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 158198694
[5-(chloromethyl)-2-oxo-1,3-dioxol-4-yl]methyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate;methane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-(2-methoxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-prop-1-en-2-yl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 158209016
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-[2-[1-[3-(dihydroxyamino)oxypropoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate
CID 70324707
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-[2-[1-[[2-[(dihydroxyamino)oxymethyl]phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate
CID 70325003
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-[2-[1-[5-(dihydroxyamino)oxypentoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate
CID 70325231

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-(1,2-dihydro-1,2,3,5-tetrazin-6-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate?
The IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-(1,2-dihydro-1,2,3,5-tetrazin-6-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate (CID 132601875) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-(1,2-dihydro-1,2,3,5-tetrazin-6-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate.
What is the SMILES notation for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-(1,2-dihydro-1,2,3,5-tetrazin-6-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate?
The canonical SMILES for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-(1,2-dihydro-1,2,3,5-tetrazin-6-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate is CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2C2=NC=NNN2)cc1.
What is the InChIKey of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-(1,2-dihydro-1,2,3,5-tetrazin-6-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate?
The InChIKey is RXCFCYCMWAYPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O6/c1-5-8-24-33-26(30(3,4)39)25(28(37)40-16-23-18(2)41-29(38)42-23)36(24)15-19-11-13-20(14-12-19)21-9-6-7-10-22(21)27-31-17-32-35-34-27/h6-7,9-14,17,35,39H,5,8,15-16H2,1-4H3,(H,31,32,34).
What are the key properties of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-(1,2-dihydro-1,2,3,5-tetrazin-6-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate?
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-(1,2-dihydro-1,2,3,5-tetrazin-6-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate has a molecular weight of 572.62 g/mol, XLogP of 3.79, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-(1,2-dihydro-1,2,3,5-tetrazin-6-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate is sourced from PubChem (CID 132601875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).