N-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-4-methoxycyclohexane-1-carboxamide

C23H42N4O5 — CID 163153025

About N-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-4-methoxycyclohexane-1-carboxamide

N-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-4-methoxycyclohexane-1-carboxamide (PubChem CID 163153025) has the molecular formula C23H42N4O5 and a molecular weight of 454.61 g/mol. Its IUPAC name is N-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-4-methoxycyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-4-methoxycyclohexane-1-carboxamide
• PubChem CID: 163153025
• Molecular Formula: C23H42N4O5
• Molecular Weight: 454.61 g/mol
• Exact Mass: 454.32
• IUPAC Name: N-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-4-methoxycyclohexane-1-carboxamide
• SMILES: COC1CCC(C(=O)NC[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(C3CCCCN3)CC2)CC1
• InChI: InChI=1S/C23H42N4O5/c1-31-17-7-5-16(6-8-17)23(30)25-14-18-21(22(29)19(15-28)32-18)27-12-10-26(11-13-27)20-4-2-3-9-24-20/h16-22,24,28-29H,2-15H2,1H3,(H,25,30)/t16?,17?,18-,19-,20?,21-,22+/m0/s1
• InChIKey: FDPSLDYVGNQRFL-QVZDJTKUSA-N
• XLogP: -0.49
• TPSA: 106.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.61
LogP ≤ 5	-0.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-4-methoxycyclohexane-1-carboxamide?

The IUPAC name of N-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-4-methoxycyclohexane-1-carboxamide (CID 163153025) is N-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-4-methoxycyclohexane-1-carboxamide.

What is the SMILES notation for N-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-4-methoxycyclohexane-1-carboxamide?

The canonical SMILES for N-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-4-methoxycyclohexane-1-carboxamide is COC1CCC(C(=O)NC[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(C3CCCCN3)CC2)CC1.

What is the InChIKey of N-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-4-methoxycyclohexane-1-carboxamide?

The InChIKey is FDPSLDYVGNQRFL-QVZDJTKUSA-N. The full InChI is InChI=1S/C23H42N4O5/c1-31-17-7-5-16(6-8-17)23(30)25-14-18-21(22(29)19(15-28)32-18)27-12-10-26(11-13-27)20-4-2-3-9-24-20/h16-22,24,28-29H,2-15H2,1H3,(H,25,30)/t16?,17?,18-,19-,20?,21-,22+/m0/s1.

What are the key properties of N-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-4-methoxycyclohexane-1-carboxamide?

N-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-4-methoxycyclohexane-1-carboxamide has a molecular weight of 454.61 g/mol, XLogP of -0.49, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-4-methoxycyclohexane-1-carboxamide is sourced from PubChem (CID 163153025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).