3-[(3S)-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one

C27H38N4O2 — CID 29153719

About 3-[(3S)-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one

3-[(3S)-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 29153719) has the molecular formula C27H38N4O2 and a molecular weight of 450.63 g/mol. Its IUPAC name is 3-[(3S)-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

• Compound Name: 3-[(3S)-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
• PubChem CID: 29153719
• Molecular Formula: C27H38N4O2
• Molecular Weight: 450.63 g/mol
• Exact Mass: 450.30
• IUPAC Name: 3-[(3S)-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
• SMILES: CC(C)Oc1ccc(CN2CCC[C@@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)cc1
• InChI: InChI=1S/C27H38N4O2/c1-22(2)33-25-11-8-24(9-12-25)21-29-15-5-6-23(20-29)10-13-27(32)31-18-16-30(17-19-31)26-7-3-4-14-28-26/h3-4,7-9,11-12,14,22-23H,5-6,10,13,15-21H2,1-2H3/t23-/m0/s1
• InChIKey: UGJVOZVTYCGGEA-QHCPKHFHSA-N
• XLogP: 4.21
• TPSA: 48.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.63
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?

The IUPAC name of 3-[(3S)-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one (CID 29153719) is 3-[(3S)-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one.

What is the SMILES notation for 3-[(3S)-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?

The canonical SMILES for 3-[(3S)-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one is CC(C)Oc1ccc(CN2CCC[C@@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)cc1.

What is the InChIKey of 3-[(3S)-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?

The InChIKey is UGJVOZVTYCGGEA-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H38N4O2/c1-22(2)33-25-11-8-24(9-12-25)21-29-15-5-6-23(20-29)10-13-27(32)31-18-16-30(17-19-31)26-7-3-4-14-28-26/h3-4,7-9,11-12,14,22-23H,5-6,10,13,15-21H2,1-2H3/t23-/m0/s1.

What are the key properties of 3-[(3S)-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?

3-[(3S)-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 450.63 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 29153719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).