3-[1-[3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl]-4-propoxyphenyl]sulfonylpiperidin-4-yl]propoxy-methyl-oxoazanium

C30H43N6O7S+ — CID 172961067

About 3-[1-[3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl]-4-propoxyphenyl]sulfonylpiperidin-4-yl]propoxy-methyl-oxoazanium

3-[1-[3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl]-4-propoxyphenyl]sulfonylpiperidin-4-yl]propoxy-methyl-oxoazanium (PubChem CID 172961067) has the molecular formula C30H43N6O7S+ and a molecular weight of 631.78 g/mol. Its IUPAC name is 3-[1-[3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl]-4-propoxyphenyl]sulfonylpiperidin-4-yl]propoxy-methyl-oxoazanium.

Molecular Properties

• Compound Name: 3-[1-[3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl]-4-propoxyphenyl]sulfonylpiperidin-4-yl]propoxy-methyl-oxoazanium
• PubChem CID: 172961067
• Molecular Formula: C30H43N6O7S+
• Molecular Weight: 631.78 g/mol
• Exact Mass: 631.29
• IUPAC Name: 3-[1-[3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl]-4-propoxyphenyl]sulfonylpiperidin-4-yl]propoxy-methyl-oxoazanium
• SMILES: CCCOc1ccc(S(=O)(=O)N2CCC(CCCO[N+](C)=O)CC2)cc1-c1nc2c(CCC)c(/C=N/O)n(CC)c2c(=O)[nH]1
• InChI: InChI=1S/C30H42N6O7S/c1-5-9-23-25(20-31-38)36(7-3)28-27(23)32-29(33-30(28)37)24-19-22(11-12-26(24)42-17-6-2)44(40,41)35-15-13-21(14-16-35)10-8-18-43-34(4)39/h11-12,19-21H,5-10,13-18H2,1-4H3,(H-,32,33,37,38)/p+1
• InChIKey: ZTOUMCRNHPIELG-UHFFFAOYSA-O
• XLogP: 4.48
• TPSA: 159.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.78
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl]-4-propoxyphenyl]sulfonylpiperidin-4-yl]propoxy-methyl-oxoazanium?

The IUPAC name of 3-[1-[3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl]-4-propoxyphenyl]sulfonylpiperidin-4-yl]propoxy-methyl-oxoazanium (CID 172961067) is 3-[1-[3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl]-4-propoxyphenyl]sulfonylpiperidin-4-yl]propoxy-methyl-oxoazanium.

What is the SMILES notation for 3-[1-[3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl]-4-propoxyphenyl]sulfonylpiperidin-4-yl]propoxy-methyl-oxoazanium?

The canonical SMILES for 3-[1-[3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl]-4-propoxyphenyl]sulfonylpiperidin-4-yl]propoxy-methyl-oxoazanium is CCCOc1ccc(S(=O)(=O)N2CCC(CCCO[N+](C)=O)CC2)cc1-c1nc2c(CCC)c(/C=N/O)n(CC)c2c(=O)[nH]1.

What is the InChIKey of 3-[1-[3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl]-4-propoxyphenyl]sulfonylpiperidin-4-yl]propoxy-methyl-oxoazanium?

The InChIKey is ZTOUMCRNHPIELG-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H42N6O7S/c1-5-9-23-25(20-31-38)36(7-3)28-27(23)32-29(33-30(28)37)24-19-22(11-12-26(24)42-17-6-2)44(40,41)35-15-13-21(14-16-35)10-8-18-43-34(4)39/h11-12,19-21H,5-10,13-18H2,1-4H3,(H-,32,33,37,38)/p+1.

What are the key properties of 3-[1-[3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl]-4-propoxyphenyl]sulfonylpiperidin-4-yl]propoxy-methyl-oxoazanium?

3-[1-[3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl]-4-propoxyphenyl]sulfonylpiperidin-4-yl]propoxy-methyl-oxoazanium has a molecular weight of 631.78 g/mol, XLogP of 4.48, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl]-4-propoxyphenyl]sulfonylpiperidin-4-yl]propoxy-methyl-oxoazanium is sourced from PubChem (CID 172961067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).