1-[5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]tetrazol-2-yl]ethyl [4-(nitrooxymethyl)phenyl]methyl carbonate

C34H32N8O7 — CID 143266329

About 1-[5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]tetrazol-2-yl]ethyl [4-(nitrooxymethyl)phenyl]methyl carbonate

1-[5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]tetrazol-2-yl]ethyl [4-(nitrooxymethyl)phenyl]methyl carbonate (PubChem CID 143266329) has the molecular formula C34H32N8O7 and a molecular weight of 664.68 g/mol. Its IUPAC name is 1-[5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]tetrazol-2-yl]ethyl [4-(nitrooxymethyl)phenyl]methyl carbonate.

Molecular Properties

• Compound Name: 1-[5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]tetrazol-2-yl]ethyl [4-(nitrooxymethyl)phenyl]methyl carbonate
• PubChem CID: 143266329
• Molecular Formula: C34H32N8O7
• Molecular Weight: 664.68 g/mol
• Exact Mass: 664.24
• IUPAC Name: 1-[5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]tetrazol-2-yl]ethyl [4-(nitrooxymethyl)phenyl]methyl carbonate
• SMILES: Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nnn(C(C)OC(=O)OCc4ccc(CO[N+](=O)[O-])cc4)n3)cc1)C(=O)CC2
• InChI: InChI=1S/C34H32N8O7/c1-21-28-16-17-31(43)40(33(28)36-22(2)35-21)18-24-12-14-27(15-13-24)29-6-4-5-7-30(29)32-37-39-41(38-32)23(3)49-34(44)47-19-25-8-10-26(11-9-25)20-48-42(45)46/h4-15,23H,16-20H2,1-3H3
• InChIKey: HAXCXZXWZJCGEJ-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 177.59 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	664.68
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]tetrazol-2-yl]ethyl [4-(nitrooxymethyl)phenyl]methyl carbonate?

The IUPAC name of 1-[5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]tetrazol-2-yl]ethyl [4-(nitrooxymethyl)phenyl]methyl carbonate (CID 143266329) is 1-[5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]tetrazol-2-yl]ethyl [4-(nitrooxymethyl)phenyl]methyl carbonate.

What is the SMILES notation for 1-[5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]tetrazol-2-yl]ethyl [4-(nitrooxymethyl)phenyl]methyl carbonate?

The canonical SMILES for 1-[5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]tetrazol-2-yl]ethyl [4-(nitrooxymethyl)phenyl]methyl carbonate is Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nnn(C(C)OC(=O)OCc4ccc(CO[N+](=O)[O-])cc4)n3)cc1)C(=O)CC2.

What is the InChIKey of 1-[5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]tetrazol-2-yl]ethyl [4-(nitrooxymethyl)phenyl]methyl carbonate?

The InChIKey is HAXCXZXWZJCGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N8O7/c1-21-28-16-17-31(43)40(33(28)36-22(2)35-21)18-24-12-14-27(15-13-24)29-6-4-5-7-30(29)32-37-39-41(38-32)23(3)49-34(44)47-19-25-8-10-26(11-9-25)20-48-42(45)46/h4-15,23H,16-20H2,1-3H3.

What are the key properties of 1-[5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]tetrazol-2-yl]ethyl [4-(nitrooxymethyl)phenyl]methyl carbonate?

1-[5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]tetrazol-2-yl]ethyl [4-(nitrooxymethyl)phenyl]methyl carbonate has a molecular weight of 664.68 g/mol, XLogP of 5.47, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]tetrazol-2-yl]ethyl [4-(nitrooxymethyl)phenyl]methyl carbonate is sourced from PubChem (CID 143266329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).