3-hydroxy-1-[(3-methylphenyl)methyl]-3-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)methyl]piperidin-2-one

C21H28N4O2 — CID 45251604

About 3-hydroxy-1-[(3-methylphenyl)methyl]-3-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)methyl]piperidin-2-one

3-hydroxy-1-[(3-methylphenyl)methyl]-3-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)methyl]piperidin-2-one (PubChem CID 45251604) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 3-hydroxy-1-[(3-methylphenyl)methyl]-3-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)methyl]piperidin-2-one.

Molecular Properties

• Compound Name: 3-hydroxy-1-[(3-methylphenyl)methyl]-3-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)methyl]piperidin-2-one
• PubChem CID: 45251604
• Molecular Formula: C21H28N4O2
• Molecular Weight: 368.48 g/mol
• Exact Mass: 368.22
• IUPAC Name: 3-hydroxy-1-[(3-methylphenyl)methyl]-3-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)methyl]piperidin-2-one
• SMILES: Cc1cccc(CN2CCCC(O)(CNCc3n[nH]c4c3CCC4)C2=O)c1
• InChI: InChI=1S/C21H28N4O2/c1-15-5-2-6-16(11-15)13-25-10-4-9-21(27,20(25)26)14-22-12-19-17-7-3-8-18(17)23-24-19/h2,5-6,11,22,27H,3-4,7-10,12-14H2,1H3,(H,23,24)
• InChIKey: LKYVFCNUEVLBFN-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 81.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.48
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-[(3-methylphenyl)methyl]-3-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)methyl]piperidin-2-one?

The IUPAC name of 3-hydroxy-1-[(3-methylphenyl)methyl]-3-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)methyl]piperidin-2-one (CID 45251604) is 3-hydroxy-1-[(3-methylphenyl)methyl]-3-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)methyl]piperidin-2-one.

What is the SMILES notation for 3-hydroxy-1-[(3-methylphenyl)methyl]-3-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)methyl]piperidin-2-one?

The canonical SMILES for 3-hydroxy-1-[(3-methylphenyl)methyl]-3-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)methyl]piperidin-2-one is Cc1cccc(CN2CCCC(O)(CNCc3n[nH]c4c3CCC4)C2=O)c1.

What is the InChIKey of 3-hydroxy-1-[(3-methylphenyl)methyl]-3-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)methyl]piperidin-2-one?

The InChIKey is LKYVFCNUEVLBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-15-5-2-6-16(11-15)13-25-10-4-9-21(27,20(25)26)14-22-12-19-17-7-3-8-18(17)23-24-19/h2,5-6,11,22,27H,3-4,7-10,12-14H2,1H3,(H,23,24).

What are the key properties of 3-hydroxy-1-[(3-methylphenyl)methyl]-3-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)methyl]piperidin-2-one?

3-hydroxy-1-[(3-methylphenyl)methyl]-3-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)methyl]piperidin-2-one has a molecular weight of 368.48 g/mol, XLogP of 1.85, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-1-[(3-methylphenyl)methyl]-3-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)methyl]piperidin-2-one is sourced from PubChem (CID 45251604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).