(3S)-1-[(2S)-1-[(10S)-3-(azetidin-1-ylmethyl)-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-propylpiperazin-2-one

C25H44N4O4 — CID 171431819

About (3S)-1-[(2S)-1-[(10S)-3-(azetidin-1-ylmethyl)-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-propylpiperazin-2-one

(3S)-1-[(2S)-1-[(10S)-3-(azetidin-1-ylmethyl)-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-propylpiperazin-2-one (PubChem CID 171431819) has the molecular formula C25H44N4O4 and a molecular weight of 464.65 g/mol. Its IUPAC name is (3S)-1-[(2S)-1-[(10S)-3-(azetidin-1-ylmethyl)-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-propylpiperazin-2-one.

Molecular Properties

• Compound Name: (3S)-1-[(2S)-1-[(10S)-3-(azetidin-1-ylmethyl)-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-propylpiperazin-2-one
• PubChem CID: 171431819
• Molecular Formula: C25H44N4O4
• Molecular Weight: 464.65 g/mol
• Exact Mass: 464.34
• IUPAC Name: (3S)-1-[(2S)-1-[(10S)-3-(azetidin-1-ylmethyl)-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-propylpiperazin-2-one
• SMILES: CCC[C@@H]1NCCN([C@@H](CCC)C(=O)N2CCC3(C[C@@H]2C)OCC(CN2CCC2)CO3)C1=O
• InChI: InChI=1S/C25H44N4O4/c1-4-7-21-23(30)29(14-10-26-21)22(8-5-2)24(31)28-13-9-25(15-19(28)3)32-17-20(18-33-25)16-27-11-6-12-27/h19-22,26H,4-18H2,1-3H3/t19-,20?,21-,22-,25?/m0/s1
• InChIKey: RNILUGUEMSAXBJ-JONHKBQFSA-N
• XLogP: 1.83
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.65
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-1-[(10S)-3-(azetidin-1-ylmethyl)-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-propylpiperazin-2-one?

The IUPAC name of (3S)-1-[(2S)-1-[(10S)-3-(azetidin-1-ylmethyl)-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-propylpiperazin-2-one (CID 171431819) is (3S)-1-[(2S)-1-[(10S)-3-(azetidin-1-ylmethyl)-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-propylpiperazin-2-one.

What is the SMILES notation for (3S)-1-[(2S)-1-[(10S)-3-(azetidin-1-ylmethyl)-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-propylpiperazin-2-one?

The canonical SMILES for (3S)-1-[(2S)-1-[(10S)-3-(azetidin-1-ylmethyl)-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-propylpiperazin-2-one is CCC[C@@H]1NCCN([C@@H](CCC)C(=O)N2CCC3(C[C@@H]2C)OCC(CN2CCC2)CO3)C1=O.

What is the InChIKey of (3S)-1-[(2S)-1-[(10S)-3-(azetidin-1-ylmethyl)-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-propylpiperazin-2-one?

The InChIKey is RNILUGUEMSAXBJ-JONHKBQFSA-N. The full InChI is InChI=1S/C25H44N4O4/c1-4-7-21-23(30)29(14-10-26-21)22(8-5-2)24(31)28-13-9-25(15-19(28)3)32-17-20(18-33-25)16-27-11-6-12-27/h19-22,26H,4-18H2,1-3H3/t19-,20?,21-,22-,25?/m0/s1.

What are the key properties of (3S)-1-[(2S)-1-[(10S)-3-(azetidin-1-ylmethyl)-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-propylpiperazin-2-one?

(3S)-1-[(2S)-1-[(10S)-3-(azetidin-1-ylmethyl)-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-propylpiperazin-2-one has a molecular weight of 464.65 g/mol, XLogP of 1.83, 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-[(10S)-3-(azetidin-1-ylmethyl)-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-propylpiperazin-2-one is sourced from PubChem (CID 171431819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).