(3S)-1-[(2S)-1-[3-(azetidin-1-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one

C26H46N4O4 — CID 138748972

About (3S)-1-[(2S)-1-[3-(azetidin-1-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one

(3S)-1-[(2S)-1-[3-(azetidin-1-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one (PubChem CID 138748972) has the molecular formula C26H46N4O4 and a molecular weight of 478.68 g/mol. Its IUPAC name is (3S)-1-[(2S)-1-[3-(azetidin-1-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one.

Molecular Properties

• Compound Name: (3S)-1-[(2S)-1-[3-(azetidin-1-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
• PubChem CID: 138748972
• Molecular Formula: C26H46N4O4
• Molecular Weight: 478.68 g/mol
• Exact Mass: 478.35
• IUPAC Name: (3S)-1-[(2S)-1-[3-(azetidin-1-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
• SMILES: CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC3(CC2)OCC(CN2CCC2)CO3)C1=O
• InChI: InChI=1S/C26H46N4O4/c1-19(2)14-22-24(31)30(13-8-27-22)23(15-20(3)4)25(32)29-11-6-26(7-12-29)33-17-21(18-34-26)16-28-9-5-10-28/h19-23,27H,5-18H2,1-4H3/t22-,23-/m0/s1
• InChIKey: YRYLMQSXDSTTAM-GOTSBHOMSA-N
• XLogP: 1.93
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.68
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-1-[3-(azetidin-1-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?

The IUPAC name of (3S)-1-[(2S)-1-[3-(azetidin-1-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one (CID 138748972) is (3S)-1-[(2S)-1-[3-(azetidin-1-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one.

What is the SMILES notation for (3S)-1-[(2S)-1-[3-(azetidin-1-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?

The canonical SMILES for (3S)-1-[(2S)-1-[3-(azetidin-1-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one is CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC3(CC2)OCC(CN2CCC2)CO3)C1=O.

What is the InChIKey of (3S)-1-[(2S)-1-[3-(azetidin-1-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?

The InChIKey is YRYLMQSXDSTTAM-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H46N4O4/c1-19(2)14-22-24(31)30(13-8-27-22)23(15-20(3)4)25(32)29-11-6-26(7-12-29)33-17-21(18-34-26)16-28-9-5-10-28/h19-23,27H,5-18H2,1-4H3/t22-,23-/m0/s1.

What are the key properties of (3S)-1-[(2S)-1-[3-(azetidin-1-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?

(3S)-1-[(2S)-1-[3-(azetidin-1-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one has a molecular weight of 478.68 g/mol, XLogP of 1.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(2S)-1-[3-(azetidin-1-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one is sourced from PubChem (CID 138748972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).