(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

C29H29N7O7 — CID 175678781

About (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

(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 (PubChem CID 175678781) has the molecular formula C29H29N7O7 and a molecular weight of 587.59 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 175678781
• Molecular Formula: C29H29N7O7
• Molecular Weight: 587.59 g/mol
• Exact Mass: 587.21
• IUPAC Name: (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
• SMILES: CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nnn(N=O)n2)cc1
• InChI: InChI=1S/C29H29N7O7/c1-5-8-23-30-25(29(3,4)39)24(27(37)41-16-22-17(2)42-28(38)43-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-36(32-26)34-40/h6-7,9-14,39H,5,8,15-16H2,1-4H3
• InChIKey: NKANFGUZDMKBDS-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 180.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.59
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nnn(N=O)n2)cc1.

What is the InChIKey of (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?

The InChIKey is NKANFGUZDMKBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O7/c1-5-8-23-30-25(29(3,4)39)24(27(37)41-16-22-17(2)42-28(38)43-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-36(32-26)34-40/h6-7,9-14,39H,5,8,15-16H2,1-4H3.

What are the key properties of (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?

(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 has a molecular weight of 587.59 g/mol, XLogP of 4.17, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 175678781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).