molecular hydrogen;piperidin-4-amine;3-[3-[3-(piperidine-4-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]phenyl]piperidine-2,6-dione;sulfanol;hydrate

C31H56N6O5S — CID 177052955

About molecular hydrogen;piperidin-4-amine;3-[3-[3-(piperidine-4-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]phenyl]piperidine-2,6-dione;sulfanol;hydrate

molecular hydrogen;piperidin-4-amine;3-[3-[3-(piperidine-4-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]phenyl]piperidine-2,6-dione;sulfanol;hydrate (PubChem CID 177052955) has the molecular formula C31H56N6O5S and a molecular weight of 624.89 g/mol. Its IUPAC name is molecular hydrogen;piperidin-4-amine;3-[3-[3-(piperidine-4-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]phenyl]piperidine-2,6-dione;sulfanol;hydrate.

Molecular Properties

• Compound Name: molecular hydrogen;piperidin-4-amine;3-[3-[3-(piperidine-4-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]phenyl]piperidine-2,6-dione;sulfanol;hydrate
• PubChem CID: 177052955
• Molecular Formula: C31H56N6O5S
• Molecular Weight: 624.89 g/mol
• Exact Mass: 624.40
• IUPAC Name: molecular hydrogen;piperidin-4-amine;3-[3-[3-(piperidine-4-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]phenyl]piperidine-2,6-dione;sulfanol;hydrate
• SMILES: NC1CCNCC1.O.O=C1CCC(c2cccc(N3CCC4(CCN(C(=O)C5CCNCC5)CC4)CC3)c2)C(=O)N1.OS.[H][H].[H][H]
• InChI: InChI=1S/C26H36N4O3.C5H12N2.H2OS.H2O.2H2/c31-23-5-4-22(24(32)28-23)20-2-1-3-21(18-20)29-14-8-26(9-15-29)10-16-30(17-11-26)25(33)19-6-12-27-13-7-19;6-5-1-3-7-4-2-5;1-2;;;/h1-3,18-19,22,27H,4-17H2,(H,28,31,32);5,7H,1-4,6H2;1-2H;1H2;2*1H
• InChIKey: IPHOLDUFZQZASH-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 171.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.89
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;piperidin-4-amine;3-[3-[3-(piperidine-4-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]phenyl]piperidine-2,6-dione;sulfanol;hydrate?

The IUPAC name of molecular hydrogen;piperidin-4-amine;3-[3-[3-(piperidine-4-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]phenyl]piperidine-2,6-dione;sulfanol;hydrate (CID 177052955) is molecular hydrogen;piperidin-4-amine;3-[3-[3-(piperidine-4-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]phenyl]piperidine-2,6-dione;sulfanol;hydrate.

What is the SMILES notation for molecular hydrogen;piperidin-4-amine;3-[3-[3-(piperidine-4-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]phenyl]piperidine-2,6-dione;sulfanol;hydrate?

The canonical SMILES for molecular hydrogen;piperidin-4-amine;3-[3-[3-(piperidine-4-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]phenyl]piperidine-2,6-dione;sulfanol;hydrate is NC1CCNCC1.O.O=C1CCC(c2cccc(N3CCC4(CCN(C(=O)C5CCNCC5)CC4)CC3)c2)C(=O)N1.OS.[H][H].[H][H].

What is the InChIKey of molecular hydrogen;piperidin-4-amine;3-[3-[3-(piperidine-4-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]phenyl]piperidine-2,6-dione;sulfanol;hydrate?

The InChIKey is IPHOLDUFZQZASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O3.C5H12N2.H2OS.H2O.2H2/c31-23-5-4-22(24(32)28-23)20-2-1-3-21(18-20)29-14-8-26(9-15-29)10-16-30(17-11-26)25(33)19-6-12-27-13-7-19;6-5-1-3-7-4-2-5;1-2;;;/h1-3,18-19,22,27H,4-17H2,(H,28,31,32);5,7H,1-4,6H2;1-2H;1H2;2*1H.

What are the key properties of molecular hydrogen;piperidin-4-amine;3-[3-[3-(piperidine-4-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]phenyl]piperidine-2,6-dione;sulfanol;hydrate?

molecular hydrogen;piperidin-4-amine;3-[3-[3-(piperidine-4-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]phenyl]piperidine-2,6-dione;sulfanol;hydrate has a molecular weight of 624.89 g/mol, XLogP of 2.17, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for molecular hydrogen;piperidin-4-amine;3-[3-[3-(piperidine-4-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]phenyl]piperidine-2,6-dione;sulfanol;hydrate is sourced from PubChem (CID 177052955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).