6-[2-[3-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]propanoyl]-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile

C27H35N7O3 — CID 158662316

About 6-[2-[3-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]propanoyl]-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile

6-[2-[3-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]propanoyl]-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile (PubChem CID 158662316) has the molecular formula C27H35N7O3 and a molecular weight of 505.62 g/mol. Its IUPAC name is 6-[2-[3-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]propanoyl]-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[2-[3-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]propanoyl]-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile
• PubChem CID: 158662316
• Molecular Formula: C27H35N7O3
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.28
• IUPAC Name: 6-[2-[3-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]propanoyl]-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile
• SMILES: Cc1c(N2CCC[C@H]2COCCC(=O)N2CCC3(CCN(c4ccc(C#N)cn4)CC3)C2)cn[nH]c1=O
• InChI: InChI=1S/C27H35N7O3/c1-20-23(17-30-31-26(20)36)34-10-2-3-22(34)18-37-14-6-25(35)33-13-9-27(19-33)7-11-32(12-8-27)24-5-4-21(15-28)16-29-24/h4-5,16-17,22H,2-3,6-14,18-19H2,1H3,(H,31,36)/t22-/m0/s1
• InChIKey: ICXHDKHEIMSLKT-QFIPXVFZSA-N
• XLogP: 2.24
• TPSA: 118.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]propanoyl]-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[2-[3-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]propanoyl]-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile (CID 158662316) is 6-[2-[3-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]propanoyl]-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[2-[3-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]propanoyl]-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[2-[3-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]propanoyl]-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile is Cc1c(N2CCC[C@H]2COCCC(=O)N2CCC3(CCN(c4ccc(C#N)cn4)CC3)C2)cn[nH]c1=O.

What is the InChIKey of 6-[2-[3-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]propanoyl]-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile?

The InChIKey is ICXHDKHEIMSLKT-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H35N7O3/c1-20-23(17-30-31-26(20)36)34-10-2-3-22(34)18-37-14-6-25(35)33-13-9-27(19-33)7-11-32(12-8-27)24-5-4-21(15-28)16-29-24/h4-5,16-17,22H,2-3,6-14,18-19H2,1H3,(H,31,36)/t22-/m0/s1.

What are the key properties of 6-[2-[3-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]propanoyl]-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile?

6-[2-[3-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]propanoyl]-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile has a molecular weight of 505.62 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[3-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]propanoyl]-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 158662316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).