5-[3-methyl-1-(2-methylpropyl)-7-[(4-nitronaphthalen-1-yl)oxymethyl]-2,4-dioxopteridin-6-yl]pentyl acetate

C29H33N5O7 — CID 122423775

IUPAC5-[3-methyl-1-(2-methylpropyl)-7-[(4-nitronaphthalen-1-yl)oxymethyl]-2,4-dioxopteridin-6-yl]pentyl acetate
SMILESCC(=O)OCCCCCc1nc2c(=O)n(C)c(=O)n(CC(C)C)c2nc1COc1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C29H33N5O7/c1-18(2)16-33-27-26(28(36)32(4)29(33)37)30-22(12-6-5-9-15-40-19(3)35)23(31-27)17-41-25-14-13-24(34(38)39)20-10-7-8-11-21(20)25/h7-8,10-11,13-14,18H,5-6,9,12,15-17H2,1-4H3
InChIKeyOKBMXBXGZKRZGH-UHFFFAOYSA-N
MW563.61 g/mol
LogP4.06
Rot. Bonds12

About 5-[3-methyl-1-(2-methylpropyl)-7-[(4-nitronaphthalen-1-yl)oxymethyl]-2,4-dioxopteridin-6-yl]pentyl acetate

5-[3-methyl-1-(2-methylpropyl)-7-[(4-nitronaphthalen-1-yl)oxymethyl]-2,4-dioxopteridin-6-yl]pentyl acetate (PubChem CID 122423775) has the molecular formula C29H33N5O7 and a molecular weight of 563.61 g/mol. Its IUPAC name is 5-[3-methyl-1-(2-methylpropyl)-7-[(4-nitronaphthalen-1-yl)oxymethyl]-2,4-dioxopteridin-6-yl]pentyl acetate.

Molecular Properties

Compound Name5-[3-methyl-1-(2-methylpropyl)-7-[(4-nitronaphthalen-1-yl)oxymethyl]-2,4-dioxopteridin-6-yl]pentyl acetate
PubChem CID122423775
Molecular FormulaC29H33N5O7
Molecular Weight563.61 g/mol
Exact Mass563.24
IUPAC Name5-[3-methyl-1-(2-methylpropyl)-7-[(4-nitronaphthalen-1-yl)oxymethyl]-2,4-dioxopteridin-6-yl]pentyl acetate
SMILESCC(=O)OCCCCCc1nc2c(=O)n(C)c(=O)n(CC(C)C)c2nc1COc1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C29H33N5O7/c1-18(2)16-33-27-26(28(36)32(4)29(33)37)30-22(12-6-5-9-15-40-19(3)35)23(31-27)17-41-25-14-13-24(34(38)39)20-10-7-8-11-21(20)25/h7-8,10-11,13-14,18H,5-6,9,12,15-17H2,1-4H3
InChIKeyOKBMXBXGZKRZGH-UHFFFAOYSA-N
XLogP4.06
TPSA148.45 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.61
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-methyl-1-(2-methylpropyl)-7-[(4-nitronaphthalen-1-yl)oxymethyl]-2,4-dioxopteridin-6-yl]pentyl acetate?
The IUPAC name of 5-[3-methyl-1-(2-methylpropyl)-7-[(4-nitronaphthalen-1-yl)oxymethyl]-2,4-dioxopteridin-6-yl]pentyl acetate (CID 122423775) is 5-[3-methyl-1-(2-methylpropyl)-7-[(4-nitronaphthalen-1-yl)oxymethyl]-2,4-dioxopteridin-6-yl]pentyl acetate.
What is the SMILES notation for 5-[3-methyl-1-(2-methylpropyl)-7-[(4-nitronaphthalen-1-yl)oxymethyl]-2,4-dioxopteridin-6-yl]pentyl acetate?
The canonical SMILES for 5-[3-methyl-1-(2-methylpropyl)-7-[(4-nitronaphthalen-1-yl)oxymethyl]-2,4-dioxopteridin-6-yl]pentyl acetate is CC(=O)OCCCCCc1nc2c(=O)n(C)c(=O)n(CC(C)C)c2nc1COc1ccc([N+](=O)[O-])c2ccccc12.
What is the InChIKey of 5-[3-methyl-1-(2-methylpropyl)-7-[(4-nitronaphthalen-1-yl)oxymethyl]-2,4-dioxopteridin-6-yl]pentyl acetate?
The InChIKey is OKBMXBXGZKRZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O7/c1-18(2)16-33-27-26(28(36)32(4)29(33)37)30-22(12-6-5-9-15-40-19(3)35)23(31-27)17-41-25-14-13-24(34(38)39)20-10-7-8-11-21(20)25/h7-8,10-11,13-14,18H,5-6,9,12,15-17H2,1-4H3.
What are the key properties of 5-[3-methyl-1-(2-methylpropyl)-7-[(4-nitronaphthalen-1-yl)oxymethyl]-2,4-dioxopteridin-6-yl]pentyl acetate?
5-[3-methyl-1-(2-methylpropyl)-7-[(4-nitronaphthalen-1-yl)oxymethyl]-2,4-dioxopteridin-6-yl]pentyl acetate has a molecular weight of 563.61 g/mol, XLogP of 4.06, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methyl-1-(2-methylpropyl)-7-[(4-nitronaphthalen-1-yl)oxymethyl]-2,4-dioxopteridin-6-yl]pentyl acetate is sourced from PubChem (CID 122423775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).