(3S)-1-[(2S)-1-[3-[[(5S)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one

C29H50N4O4 — CID 167156806

IUPAC(3S)-1-[(2S)-1-[3-[[(5S)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one
SMILESCC(C)C[C@H]1C(=O)N([C@@H](CC(C)C)C(=O)N2CCC3(CC2)OCC(CN2CC4C[C@@H]4C2)CO3)CCN1C
InChIInChI=1S/C29H50N4O4/c1-20(2)12-25-28(35)33(11-10-30(25)5)26(13-21(3)4)27(34)32-8-6-29(7-9-32)36-18-22(19-37-29)15-31-16-23-14-24(23)17-31/h20-26H,6-19H2,1-5H3/t23-,24?,25+,26+/m1/s1
InChIKeyKABAPOBVONGMET-WLXDULSJSA-N
MW518.74 g/mol
LogP2.52
Rot. Bonds8

About (3S)-1-[(2S)-1-[3-[[(5S)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one

(3S)-1-[(2S)-1-[3-[[(5S)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one (PubChem CID 167156806) has the molecular formula C29H50N4O4 and a molecular weight of 518.74 g/mol. Its IUPAC name is (3S)-1-[(2S)-1-[3-[[(5S)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-1-[(2S)-1-[3-[[(5S)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one
PubChem CID167156806
Molecular FormulaC29H50N4O4
Molecular Weight518.74 g/mol
Exact Mass518.38
IUPAC Name(3S)-1-[(2S)-1-[3-[[(5S)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one
SMILESCC(C)C[C@H]1C(=O)N([C@@H](CC(C)C)C(=O)N2CCC3(CC2)OCC(CN2CC4C[C@@H]4C2)CO3)CCN1C
InChIInChI=1S/C29H50N4O4/c1-20(2)12-25-28(35)33(11-10-30(25)5)26(13-21(3)4)27(34)32-8-6-29(7-9-32)36-18-22(19-37-29)15-31-16-23-14-24(23)17-31/h20-26H,6-19H2,1-5H3/t23-,24?,25+,26+/m1/s1
InChIKeyKABAPOBVONGMET-WLXDULSJSA-N
XLogP2.52
TPSA65.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.74
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S)-1-[(2S)-1-[3-[[(5S)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one with MolForge

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Related Compounds

(3S)-1-[(2S)-1-[3-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one
CID 138685660
(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
(3S)-1-[(2S)-1-[3-(6-azaspiro[2.5]octan-6-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[3-(6-azaspiro[2.5]octan-6-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-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-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-[(10S)-3-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]-10-methyl-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)-4-methyl-1-[3-[(4-methylpiperidin-1-yl)methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
CID 165046547
(3S)-4-methyl-1-[4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
CID 138685679
(3S)-1-[(2S)-1-[(10S)-3-(azetidin-1-ylmethyl)-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
CID 138685653
(3S)-1-[(2S)-1-[4-[2-(6-azaspiro[2.5]octan-6-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[2-(6-azaspiro[2.5]octan-6-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[(10S)-3-(6-azaspiro[2.5]octan-6-ylmethyl)-10-methyl-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-[(2'S)-5-(dimethylamino)-2'-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[(10S)-3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-4-methyl-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-(pyrrolidin-1-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[4-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-(piperidin-1-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
CID 165029846
(3S)-1-[(2S)-1-[3-[(dimethylamino)methyl]-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
CID 138685278
(2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-2-(2-methylpropyl)-3-oxopiperazine-1-carbaldehyde
CID 174230348
(2S)-N,N-dimethyl-4-[4-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide
CID 138685996
(3S)-1-[(2S)-1-[9-(dimethylamino)-3-azaspiro[5.5]undecan-3-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[3-(dimethylamino)-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-[2-[(dimethylamino)methyl]-7-azaspiro[3.5]nonan-7-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[(10S)-3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-4-[(4-fluorophenyl)methyl]-1-[(2S)-4-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-[(4-methylpiperidin-1-yl)methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-(pyrrolidin-1-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one)
CID 165051110
2-[1-[(2S)-4,5-dimethyl-6-[1-methyl-4-[(2S)-4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-2-[4-methyl-3-(2-methylpropyl)-2-oxopiperazin-1-yl]hexanoyl]piperidin-4-yl]acetamide
CID 172611741
2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methyl-1-oxopentan-2-yl]-3H-isoindol-1-one
CID 20905762

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-1-[3-[[(5S)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one?
The IUPAC name of (3S)-1-[(2S)-1-[3-[[(5S)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one (CID 167156806) is (3S)-1-[(2S)-1-[3-[[(5S)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one.
What is the SMILES notation for (3S)-1-[(2S)-1-[3-[[(5S)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one?
The canonical SMILES for (3S)-1-[(2S)-1-[3-[[(5S)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one is CC(C)C[C@H]1C(=O)N([C@@H](CC(C)C)C(=O)N2CCC3(CC2)OCC(CN2CC4C[C@@H]4C2)CO3)CCN1C.
What is the InChIKey of (3S)-1-[(2S)-1-[3-[[(5S)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one?
The InChIKey is KABAPOBVONGMET-WLXDULSJSA-N. The full InChI is InChI=1S/C29H50N4O4/c1-20(2)12-25-28(35)33(11-10-30(25)5)26(13-21(3)4)27(34)32-8-6-29(7-9-32)36-18-22(19-37-29)15-31-16-23-14-24(23)17-31/h20-26H,6-19H2,1-5H3/t23-,24?,25+,26+/m1/s1.
What are the key properties of (3S)-1-[(2S)-1-[3-[[(5S)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one?
(3S)-1-[(2S)-1-[3-[[(5S)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one has a molecular weight of 518.74 g/mol, XLogP of 2.52, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2S)-1-[3-[[(5S)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one is sourced from PubChem (CID 167156806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).