3-(dimethylamino)propyl 3-[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]propanoate;hydrochloride

C31H47ClN6O6S — CID 142642384

About 3-(dimethylamino)propyl 3-[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]propanoate;hydrochloride

3-(dimethylamino)propyl 3-[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]propanoate;hydrochloride (PubChem CID 142642384) has the molecular formula C31H47ClN6O6S and a molecular weight of 667.27 g/mol. Its IUPAC name is 3-(dimethylamino)propyl 3-[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]propanoate;hydrochloride.

Molecular Properties

• Compound Name: 3-(dimethylamino)propyl 3-[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]propanoate;hydrochloride
• PubChem CID: 142642384
• Molecular Formula: C31H47ClN6O6S
• Molecular Weight: 667.27 g/mol
• Exact Mass: 666.30
• IUPAC Name: 3-(dimethylamino)propyl 3-[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]propanoate;hydrochloride
• SMILES: CCCOc1ccc(S(=O)(=O)N2CCC(CCC(=O)OCCCN(C)C)CC2)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1.Cl
• InChI: InChI=1S/C31H46N6O6S.ClH/c1-6-9-25-28-29(36(5)34-25)31(39)33-30(32-28)24-21-23(11-12-26(24)42-19-7-2)44(40,41)37-17-14-22(15-18-37)10-13-27(38)43-20-8-16-35(3)4;/h11-12,21-22H,6-10,13-20H2,1-5H3,(H,32,33,39);1H
• InChIKey: NVONIWOEAWZYNP-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 139.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.27
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl 3-[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]propanoate;hydrochloride?

The IUPAC name of 3-(dimethylamino)propyl 3-[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]propanoate;hydrochloride (CID 142642384) is 3-(dimethylamino)propyl 3-[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]propanoate;hydrochloride.

What is the SMILES notation for 3-(dimethylamino)propyl 3-[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]propanoate;hydrochloride?

The canonical SMILES for 3-(dimethylamino)propyl 3-[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]propanoate;hydrochloride is CCCOc1ccc(S(=O)(=O)N2CCC(CCC(=O)OCCCN(C)C)CC2)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1.Cl.

What is the InChIKey of 3-(dimethylamino)propyl 3-[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]propanoate;hydrochloride?

The InChIKey is NVONIWOEAWZYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N6O6S.ClH/c1-6-9-25-28-29(36(5)34-25)31(39)33-30(32-28)24-21-23(11-12-26(24)42-19-7-2)44(40,41)37-17-14-22(15-18-37)10-13-27(38)43-20-8-16-35(3)4;/h11-12,21-22H,6-10,13-20H2,1-5H3,(H,32,33,39);1H.

What are the key properties of 3-(dimethylamino)propyl 3-[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]propanoate;hydrochloride?

3-(dimethylamino)propyl 3-[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]propanoate;hydrochloride has a molecular weight of 667.27 g/mol, XLogP of 4.16, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(dimethylamino)propyl 3-[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]propanoate;hydrochloride is sourced from PubChem (CID 142642384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).