4-(dihydroxyamino)oxybutyl 5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]tetrazole-2-carboxylate

C28H30N8O6 — CID 70324590

IUPAC4-(dihydroxyamino)oxybutyl 5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]tetrazole-2-carboxylate
SMILESCc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nnn(C(=O)OCCCCON(O)O)n3)cc1)C(=O)CC2
InChIInChI=1S/C28H30N8O6/c1-18-22-13-14-25(37)34(27(22)30-19(2)29-18)17-20-9-11-21(12-10-20)23-7-3-4-8-24(23)26-31-33-35(32-26)28(38)41-15-5-6-16-42-36(39)40/h3-4,7-12,39-40H,5-6,13-17H2,1-2H3
InChIKeyYINWZFDGWVLVCB-UHFFFAOYSA-N
MW574.60 g/mol
LogP3.67
Rot. Bonds10

About 4-(dihydroxyamino)oxybutyl 5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]tetrazole-2-carboxylate

4-(dihydroxyamino)oxybutyl 5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]tetrazole-2-carboxylate (PubChem CID 70324590) has the molecular formula C28H30N8O6 and a molecular weight of 574.60 g/mol. Its IUPAC name is 4-(dihydroxyamino)oxybutyl 5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]tetrazole-2-carboxylate.

Molecular Properties

Compound Name4-(dihydroxyamino)oxybutyl 5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]tetrazole-2-carboxylate
PubChem CID70324590
Molecular FormulaC28H30N8O6
Molecular Weight574.60 g/mol
Exact Mass574.23
IUPAC Name4-(dihydroxyamino)oxybutyl 5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]tetrazole-2-carboxylate
SMILESCc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nnn(C(=O)OCCCCON(O)O)n3)cc1)C(=O)CC2
InChIInChI=1S/C28H30N8O6/c1-18-22-13-14-25(37)34(27(22)30-19(2)29-18)17-20-9-11-21(12-10-20)23-7-3-4-8-24(23)26-31-33-35(32-26)28(38)41-15-5-6-16-42-36(39)40/h3-4,7-12,39-40H,5-6,13-17H2,1-2H3
InChIKeyYINWZFDGWVLVCB-UHFFFAOYSA-N
XLogP3.67
TPSA168.92 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.60
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-(dihydroxyamino)oxybutyl 5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]tetrazole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(dihydroxyamino)oxybutyl 5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]tetrazole-2-carboxylate?
The IUPAC name of 4-(dihydroxyamino)oxybutyl 5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]tetrazole-2-carboxylate (CID 70324590) is 4-(dihydroxyamino)oxybutyl 5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]tetrazole-2-carboxylate.
What is the SMILES notation for 4-(dihydroxyamino)oxybutyl 5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]tetrazole-2-carboxylate?
The canonical SMILES for 4-(dihydroxyamino)oxybutyl 5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]tetrazole-2-carboxylate is Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nnn(C(=O)OCCCCON(O)O)n3)cc1)C(=O)CC2.
What is the InChIKey of 4-(dihydroxyamino)oxybutyl 5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]tetrazole-2-carboxylate?
The InChIKey is YINWZFDGWVLVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O6/c1-18-22-13-14-25(37)34(27(22)30-19(2)29-18)17-20-9-11-21(12-10-20)23-7-3-4-8-24(23)26-31-33-35(32-26)28(38)41-15-5-6-16-42-36(39)40/h3-4,7-12,39-40H,5-6,13-17H2,1-2H3.
What are the key properties of 4-(dihydroxyamino)oxybutyl 5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]tetrazole-2-carboxylate?
4-(dihydroxyamino)oxybutyl 5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]tetrazole-2-carboxylate has a molecular weight of 574.60 g/mol, XLogP of 3.67, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dihydroxyamino)oxybutyl 5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]tetrazole-2-carboxylate is sourced from PubChem (CID 70324590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).