7-ethyl-2-[5-[4-[2-(hydroxyamino)oxyethyl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-9-propyl-3,5,6,7-tetrahydrocyclohepta[d]pyrimidin-4-one

C30H44N4O6S — CID 169172024

About 7-ethyl-2-[5-[4-[2-(hydroxyamino)oxyethyl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-9-propyl-3,5,6,7-tetrahydrocyclohepta[d]pyrimidin-4-one

7-ethyl-2-[5-[4-[2-(hydroxyamino)oxyethyl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-9-propyl-3,5,6,7-tetrahydrocyclohepta[d]pyrimidin-4-one (PubChem CID 169172024) has the molecular formula C30H44N4O6S and a molecular weight of 588.77 g/mol. Its IUPAC name is 7-ethyl-2-[5-[4-[2-(hydroxyamino)oxyethyl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-9-propyl-3,5,6,7-tetrahydrocyclohepta[d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-ethyl-2-[5-[4-[2-(hydroxyamino)oxyethyl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-9-propyl-3,5,6,7-tetrahydrocyclohepta[d]pyrimidin-4-one
• PubChem CID: 169172024
• Molecular Formula: C30H44N4O6S
• Molecular Weight: 588.77 g/mol
• Exact Mass: 588.30
• IUPAC Name: 7-ethyl-2-[5-[4-[2-(hydroxyamino)oxyethyl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-9-propyl-3,5,6,7-tetrahydrocyclohepta[d]pyrimidin-4-one
• SMILES: CCCOc1ccc(S(=O)(=O)N2CCC(CCONO)CC2)cc1-c1nc2c(c(=O)[nH]1)CCC(CC)C=C2CCC
• InChI: InChI=1S/C30H44N4O6S/c1-4-7-23-19-21(6-3)8-10-25-28(23)31-29(32-30(25)35)26-20-24(9-11-27(26)39-17-5-2)41(37,38)34-15-12-22(13-16-34)14-18-40-33-36/h9,11,19-22,33,36H,4-8,10,12-18H2,1-3H3,(H,31,32,35)
• InChIKey: KABXFXHTLQZFHK-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 133.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.77
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-2-[5-[4-[2-(hydroxyamino)oxyethyl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-9-propyl-3,5,6,7-tetrahydrocyclohepta[d]pyrimidin-4-one?

The IUPAC name of 7-ethyl-2-[5-[4-[2-(hydroxyamino)oxyethyl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-9-propyl-3,5,6,7-tetrahydrocyclohepta[d]pyrimidin-4-one (CID 169172024) is 7-ethyl-2-[5-[4-[2-(hydroxyamino)oxyethyl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-9-propyl-3,5,6,7-tetrahydrocyclohepta[d]pyrimidin-4-one.

What is the SMILES notation for 7-ethyl-2-[5-[4-[2-(hydroxyamino)oxyethyl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-9-propyl-3,5,6,7-tetrahydrocyclohepta[d]pyrimidin-4-one?

The canonical SMILES for 7-ethyl-2-[5-[4-[2-(hydroxyamino)oxyethyl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-9-propyl-3,5,6,7-tetrahydrocyclohepta[d]pyrimidin-4-one is CCCOc1ccc(S(=O)(=O)N2CCC(CCONO)CC2)cc1-c1nc2c(c(=O)[nH]1)CCC(CC)C=C2CCC.

What is the InChIKey of 7-ethyl-2-[5-[4-[2-(hydroxyamino)oxyethyl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-9-propyl-3,5,6,7-tetrahydrocyclohepta[d]pyrimidin-4-one?

The InChIKey is KABXFXHTLQZFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N4O6S/c1-4-7-23-19-21(6-3)8-10-25-28(23)31-29(32-30(25)35)26-20-24(9-11-27(26)39-17-5-2)41(37,38)34-15-12-22(13-16-34)14-18-40-33-36/h9,11,19-22,33,36H,4-8,10,12-18H2,1-3H3,(H,31,32,35).

What are the key properties of 7-ethyl-2-[5-[4-[2-(hydroxyamino)oxyethyl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-9-propyl-3,5,6,7-tetrahydrocyclohepta[d]pyrimidin-4-one?

7-ethyl-2-[5-[4-[2-(hydroxyamino)oxyethyl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-9-propyl-3,5,6,7-tetrahydrocyclohepta[d]pyrimidin-4-one has a molecular weight of 588.77 g/mol, XLogP of 5.08, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-ethyl-2-[5-[4-[2-(hydroxyamino)oxyethyl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-9-propyl-3,5,6,7-tetrahydrocyclohepta[d]pyrimidin-4-one is sourced from PubChem (CID 169172024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).