6-[4-[3,3-dimethyl-4-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile

C26H35N7O3 — CID 161418552

About 6-[4-[3,3-dimethyl-4-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[3,3-dimethyl-4-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 161418552) has the molecular formula C26H35N7O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is 6-[4-[3,3-dimethyl-4-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[3,3-dimethyl-4-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 161418552
• Molecular Formula: C26H35N7O3
• Molecular Weight: 493.61 g/mol
• Exact Mass: 493.28
• IUPAC Name: 6-[4-[3,3-dimethyl-4-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: Cc1c(N2CCC[C@H]2COCC(C)(C)CC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cn[nH]c1=O
• InChI: InChI=1S/C26H35N7O3/c1-19-22(16-29-30-25(19)35)33-8-4-5-21(33)17-36-18-26(2,3)13-24(34)32-11-9-31(10-12-32)23-7-6-20(14-27)15-28-23/h6-7,15-16,21H,4-5,8-13,17-18H2,1-3H3,(H,30,35)/t21-/m0/s1
• InChIKey: VWKOBTJWPOCQDL-NRFANRHFSA-N
• XLogP: 2.10
• TPSA: 118.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.61
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3,3-dimethyl-4-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[4-[3,3-dimethyl-4-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 161418552) is 6-[4-[3,3-dimethyl-4-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[4-[3,3-dimethyl-4-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[4-[3,3-dimethyl-4-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile is Cc1c(N2CCC[C@H]2COCC(C)(C)CC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cn[nH]c1=O.

What is the InChIKey of 6-[4-[3,3-dimethyl-4-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The InChIKey is VWKOBTJWPOCQDL-NRFANRHFSA-N. The full InChI is InChI=1S/C26H35N7O3/c1-19-22(16-29-30-25(19)35)33-8-4-5-21(33)17-36-18-26(2,3)13-24(34)32-11-9-31(10-12-32)23-7-6-20(14-27)15-28-23/h6-7,15-16,21H,4-5,8-13,17-18H2,1-3H3,(H,30,35)/t21-/m0/s1.

What are the key properties of 6-[4-[3,3-dimethyl-4-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile?

6-[4-[3,3-dimethyl-4-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 493.61 g/mol, XLogP of 2.10, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3,3-dimethyl-4-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 161418552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).