(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

IUPAC(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
SMILESCCC[C@@H]1NCCN([C@@H](CCC)C(=O)N2CCC3(C[C@@H]2C)OCC(CN2CCC2)CO3)C1=O
InChIInChI=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
InChIKeyRNILUGUEMSAXBJ-JONHKBQFSA-N
MW464.65 g/mol
LogP1.83
Rot. Bonds8

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 CID171431819
Molecular FormulaC25H44N4O4
Molecular Weight464.65 g/mol
Exact Mass464.34
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
SMILESCCC[C@@H]1NCCN([C@@H](CCC)C(=O)N2CCC3(C[C@@H]2C)OCC(CN2CCC2)CO3)C1=O
InChIInChI=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
InChIKeyRNILUGUEMSAXBJ-JONHKBQFSA-N
XLogP1.83
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.65
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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).