2-[(1S,2S)-2-(hydroxymethyl)cyclopentyl]-5-methyl-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-3H-isoindol-1-one

C25H28N4O2 — CID 129212798

About 2-[(1S,2S)-2-(hydroxymethyl)cyclopentyl]-5-methyl-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-3H-isoindol-1-one

2-[(1S,2S)-2-(hydroxymethyl)cyclopentyl]-5-methyl-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-3H-isoindol-1-one (PubChem CID 129212798) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 2-[(1S,2S)-2-(hydroxymethyl)cyclopentyl]-5-methyl-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[(1S,2S)-2-(hydroxymethyl)cyclopentyl]-5-methyl-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-3H-isoindol-1-one
• PubChem CID: 129212798
• Molecular Formula: C25H28N4O2
• Molecular Weight: 416.53 g/mol
• Exact Mass: 416.22
• IUPAC Name: 2-[(1S,2S)-2-(hydroxymethyl)cyclopentyl]-5-methyl-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-3H-isoindol-1-one
• SMILES: Cc1cc2c(cc1Cc1ccc(-c3ccn(C)n3)nc1)C(=O)N([C@H]1CCC[C@@H]1CO)C2
• InChI: InChI=1S/C25H28N4O2/c1-16-10-20-14-29(24-5-3-4-18(24)15-30)25(31)21(20)12-19(16)11-17-6-7-22(26-13-17)23-8-9-28(2)27-23/h6-10,12-13,18,24,30H,3-5,11,14-15H2,1-2H3/t18-,24+/m1/s1
• InChIKey: ZEHBUJVINIGPMR-KOSHJBKYSA-N
• XLogP: 3.50
• TPSA: 71.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.53
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-2-(hydroxymethyl)cyclopentyl]-5-methyl-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-3H-isoindol-1-one?

The IUPAC name of 2-[(1S,2S)-2-(hydroxymethyl)cyclopentyl]-5-methyl-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-3H-isoindol-1-one (CID 129212798) is 2-[(1S,2S)-2-(hydroxymethyl)cyclopentyl]-5-methyl-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-3H-isoindol-1-one.

What is the SMILES notation for 2-[(1S,2S)-2-(hydroxymethyl)cyclopentyl]-5-methyl-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-3H-isoindol-1-one?

The canonical SMILES for 2-[(1S,2S)-2-(hydroxymethyl)cyclopentyl]-5-methyl-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-3H-isoindol-1-one is Cc1cc2c(cc1Cc1ccc(-c3ccn(C)n3)nc1)C(=O)N([C@H]1CCC[C@@H]1CO)C2.

What is the InChIKey of 2-[(1S,2S)-2-(hydroxymethyl)cyclopentyl]-5-methyl-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-3H-isoindol-1-one?

The InChIKey is ZEHBUJVINIGPMR-KOSHJBKYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-16-10-20-14-29(24-5-3-4-18(24)15-30)25(31)21(20)12-19(16)11-17-6-7-22(26-13-17)23-8-9-28(2)27-23/h6-10,12-13,18,24,30H,3-5,11,14-15H2,1-2H3/t18-,24+/m1/s1.

What are the key properties of 2-[(1S,2S)-2-(hydroxymethyl)cyclopentyl]-5-methyl-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-3H-isoindol-1-one?

2-[(1S,2S)-2-(hydroxymethyl)cyclopentyl]-5-methyl-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-3H-isoindol-1-one has a molecular weight of 416.53 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,2S)-2-(hydroxymethyl)cyclopentyl]-5-methyl-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 129212798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).