1-[(2S,3R,4R,5S,6S)-2-(4-methoxypiperidin-1-yl)-4-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-5-piperazin-1-ylheptan-3-yl]piperidin-4-ol

C31H61N7O3 — CID 130178637

About 1-[(2S,3R,4R,5S,6S)-2-(4-methoxypiperidin-1-yl)-4-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-5-piperazin-1-ylheptan-3-yl]piperidin-4-ol

1-[(2S,3R,4R,5S,6S)-2-(4-methoxypiperidin-1-yl)-4-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-5-piperazin-1-ylheptan-3-yl]piperidin-4-ol (PubChem CID 130178637) has the molecular formula C31H61N7O3 and a molecular weight of 579.88 g/mol. Its IUPAC name is 1-[(2S,3R,4R,5S,6S)-2-(4-methoxypiperidin-1-yl)-4-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-5-piperazin-1-ylheptan-3-yl]piperidin-4-ol.

Molecular Properties

• Compound Name: 1-[(2S,3R,4R,5S,6S)-2-(4-methoxypiperidin-1-yl)-4-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-5-piperazin-1-ylheptan-3-yl]piperidin-4-ol
• PubChem CID: 130178637
• Molecular Formula: C31H61N7O3
• Molecular Weight: 579.88 g/mol
• Exact Mass: 579.48
• IUPAC Name: 1-[(2S,3R,4R,5S,6S)-2-(4-methoxypiperidin-1-yl)-4-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-5-piperazin-1-ylheptan-3-yl]piperidin-4-ol
• SMILES: COC1CCN([C@@H](C)[C@H]([C@H]([C@H]([C@H](C)N2CCOCC2)N2CCNCC2)N2CCN(C)CC2)N2CCC(O)CC2)CC1
• InChI: InChI=1S/C31H61N7O3/c1-25(34-13-7-28(40-4)8-14-34)29(36-11-5-27(39)6-12-36)31(38-19-17-33(3)18-20-38)30(37-15-9-32-10-16-37)26(2)35-21-23-41-24-22-35/h25-32,39H,5-24H2,1-4H3/t25-,26-,29+,30-,31+/m0/s1
• InChIKey: AOSRFMQXVLCFDI-OKTOOKKMSA-N
• XLogP: -0.08
• TPSA: 70.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.88
LogP ≤ 5	-0.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4R,5S,6S)-2-(4-methoxypiperidin-1-yl)-4-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-5-piperazin-1-ylheptan-3-yl]piperidin-4-ol?

The IUPAC name of 1-[(2S,3R,4R,5S,6S)-2-(4-methoxypiperidin-1-yl)-4-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-5-piperazin-1-ylheptan-3-yl]piperidin-4-ol (CID 130178637) is 1-[(2S,3R,4R,5S,6S)-2-(4-methoxypiperidin-1-yl)-4-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-5-piperazin-1-ylheptan-3-yl]piperidin-4-ol.

What is the SMILES notation for 1-[(2S,3R,4R,5S,6S)-2-(4-methoxypiperidin-1-yl)-4-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-5-piperazin-1-ylheptan-3-yl]piperidin-4-ol?

The canonical SMILES for 1-[(2S,3R,4R,5S,6S)-2-(4-methoxypiperidin-1-yl)-4-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-5-piperazin-1-ylheptan-3-yl]piperidin-4-ol is COC1CCN([C@@H](C)[C@H]([C@H]([C@H]([C@H](C)N2CCOCC2)N2CCNCC2)N2CCN(C)CC2)N2CCC(O)CC2)CC1.

What is the InChIKey of 1-[(2S,3R,4R,5S,6S)-2-(4-methoxypiperidin-1-yl)-4-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-5-piperazin-1-ylheptan-3-yl]piperidin-4-ol?

The InChIKey is AOSRFMQXVLCFDI-OKTOOKKMSA-N. The full InChI is InChI=1S/C31H61N7O3/c1-25(34-13-7-28(40-4)8-14-34)29(36-11-5-27(39)6-12-36)31(38-19-17-33(3)18-20-38)30(37-15-9-32-10-16-37)26(2)35-21-23-41-24-22-35/h25-32,39H,5-24H2,1-4H3/t25-,26-,29+,30-,31+/m0/s1.

What are the key properties of 1-[(2S,3R,4R,5S,6S)-2-(4-methoxypiperidin-1-yl)-4-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-5-piperazin-1-ylheptan-3-yl]piperidin-4-ol?

1-[(2S,3R,4R,5S,6S)-2-(4-methoxypiperidin-1-yl)-4-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-5-piperazin-1-ylheptan-3-yl]piperidin-4-ol has a molecular weight of 579.88 g/mol, XLogP of -0.08, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3R,4R,5S,6S)-2-(4-methoxypiperidin-1-yl)-4-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-5-piperazin-1-ylheptan-3-yl]piperidin-4-ol is sourced from PubChem (CID 130178637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).