[6-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-4-methyl-3-pyridinyl]-prop-2-ynylcarbamic acid

C24H32N4O4 — CID 87125009

About [6-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-4-methyl-3-pyridinyl]-prop-2-ynylcarbamic acid

[6-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-4-methyl-3-pyridinyl]-prop-2-ynylcarbamic acid (PubChem CID 87125009) has the molecular formula C24H32N4O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is [6-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-4-methyl-3-pyridinyl]-prop-2-ynylcarbamic acid.

Molecular Properties

• Compound Name: [6-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-4-methyl-3-pyridinyl]-prop-2-ynylcarbamic acid
• PubChem CID: 87125009
• Molecular Formula: C24H32N4O4
• Molecular Weight: 440.54 g/mol
• Exact Mass: 440.24
• IUPAC Name: [6-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-4-methyl-3-pyridinyl]-prop-2-ynylcarbamic acid
• SMILES: C#CCN(C(=O)O)c1cnc(N2CCC[C@]3(CCN(C4CCC(O)CC4)C3=O)C2)cc1C
• InChI: InChI=1S/C24H32N4O4/c1-3-11-28(23(31)32)20-15-25-21(14-17(20)2)26-12-4-9-24(16-26)10-13-27(22(24)30)18-5-7-19(29)8-6-18/h1,14-15,18-19,29H,4-13,16H2,2H3,(H,31,32)/t18?,19?,24-/m0/s1
• InChIKey: RNOONUSWHJGSPO-MORLXBONSA-N
• XLogP: 2.63
• TPSA: 97.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.54
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-4-methyl-3-pyridinyl]-prop-2-ynylcarbamic acid?

The IUPAC name of [6-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-4-methyl-3-pyridinyl]-prop-2-ynylcarbamic acid (CID 87125009) is [6-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-4-methyl-3-pyridinyl]-prop-2-ynylcarbamic acid.

What is the SMILES notation for [6-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-4-methyl-3-pyridinyl]-prop-2-ynylcarbamic acid?

The canonical SMILES for [6-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-4-methyl-3-pyridinyl]-prop-2-ynylcarbamic acid is C#CCN(C(=O)O)c1cnc(N2CCC[C@]3(CCN(C4CCC(O)CC4)C3=O)C2)cc1C.

What is the InChIKey of [6-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-4-methyl-3-pyridinyl]-prop-2-ynylcarbamic acid?

The InChIKey is RNOONUSWHJGSPO-MORLXBONSA-N. The full InChI is InChI=1S/C24H32N4O4/c1-3-11-28(23(31)32)20-15-25-21(14-17(20)2)26-12-4-9-24(16-26)10-13-27(22(24)30)18-5-7-19(29)8-6-18/h1,14-15,18-19,29H,4-13,16H2,2H3,(H,31,32)/t18?,19?,24-/m0/s1.

What are the key properties of [6-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-4-methyl-3-pyridinyl]-prop-2-ynylcarbamic acid?

[6-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-4-methyl-3-pyridinyl]-prop-2-ynylcarbamic acid has a molecular weight of 440.54 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-4-methyl-3-pyridinyl]-prop-2-ynylcarbamic acid is sourced from PubChem (CID 87125009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).