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 [2-(nitrooxymethyl)phenyl] carbonate

C33H30N8O7 — CID 143266255

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 [2-(nitrooxymethyl)phenyl] 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 [2-(nitrooxymethyl)phenyl] carbonate (PubChem CID 143266255) has the molecular formula C33H30N8O7 and a molecular weight of 650.65 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 [2-(nitrooxymethyl)phenyl] 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 [2-(nitrooxymethyl)phenyl] carbonate
• PubChem CID: 143266255
• Molecular Formula: C33H30N8O7
• Molecular Weight: 650.65 g/mol
• Exact Mass: 650.22
• 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 [2-(nitrooxymethyl)phenyl] carbonate
• SMILES: Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nnn(C(C)OC(=O)Oc4ccccc4CO[N+](=O)[O-])n3)cc1)C(=O)CC2
• InChI: InChI=1S/C33H30N8O7/c1-20-26-16-17-30(42)39(32(26)35-21(2)34-20)18-23-12-14-24(15-13-23)27-9-5-6-10-28(27)31-36-38-40(37-31)22(3)47-33(43)48-29-11-7-4-8-25(29)19-46-41(44)45/h4-15,22H,16-19H2,1-3H3
• InChIKey: SNAODWKVQBRULH-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 177.59 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	650.65
LogP ≤ 5	5.34
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'}, {'alert_name': 'phenyl_carbonate', '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 [2-(nitrooxymethyl)phenyl] 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 [2-(nitrooxymethyl)phenyl] carbonate (CID 143266255) 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 [2-(nitrooxymethyl)phenyl] 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 [2-(nitrooxymethyl)phenyl] 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 [2-(nitrooxymethyl)phenyl] carbonate is Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nnn(C(C)OC(=O)Oc4ccccc4CO[N+](=O)[O-])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 [2-(nitrooxymethyl)phenyl] carbonate?

The InChIKey is SNAODWKVQBRULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N8O7/c1-20-26-16-17-30(42)39(32(26)35-21(2)34-20)18-23-12-14-24(15-13-23)27-9-5-6-10-28(27)31-36-38-40(37-31)22(3)47-33(43)48-29-11-7-4-8-25(29)19-46-41(44)45/h4-15,22H,16-19H2,1-3H3.

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 [2-(nitrooxymethyl)phenyl] 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 [2-(nitrooxymethyl)phenyl] carbonate has a molecular weight of 650.65 g/mol, XLogP of 5.34, 10 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 [2-(nitrooxymethyl)phenyl] carbonate is sourced from PubChem (CID 143266255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).