(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

C24H44N4O4 — CID 138685278

IUPAC(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
SMILESCC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC3(CC2)OCC(CN(C)C)O3)C1=O
InChIInChI=1S/C24H44N4O4/c1-17(2)13-20-22(29)28(12-9-25-20)21(14-18(3)4)23(30)27-10-7-24(8-11-27)31-16-19(32-24)15-26(5)6/h17-21,25H,7-16H2,1-6H3/t19?,20-,21-/m0/s1
InChIKeyBLHQHPCSXOARBH-AKQSQHNNSA-N
MW452.64 g/mol
LogP1.54
Rot. Bonds8

About (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

(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 (PubChem CID 138685278) has the molecular formula C24H44N4O4 and a molecular weight of 452.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID138685278
Molecular FormulaC24H44N4O4
Molecular Weight452.64 g/mol
Exact Mass452.34
IUPAC Name(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
SMILESCC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC3(CC2)OCC(CN(C)C)O3)C1=O
InChIInChI=1S/C24H44N4O4/c1-17(2)13-20-22(29)28(12-9-25-20)21(14-18(3)4)23(30)27-10-7-24(8-11-27)31-16-19(32-24)15-26(5)6/h17-21,25H,7-16H2,1-6H3/t19?,20-,21-/m0/s1
InChIKeyBLHQHPCSXOARBH-AKQSQHNNSA-N
XLogP1.54
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.64
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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-[4-methyl-1-[4-(2-methylpropyl)piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
CID 138685832
(3S)-1-[4-methyl-1-oxo-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
CID 138685320
N-[2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]ethyl]acetamide
CID 138685565
2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetonitrile
CID 138685836
2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetonitrile
CID 138685835
N-methyl-N-(3-methylbutyl)-2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]propanamide
CID 138685889
(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
propan-2-yl 2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetate
CID 138749176
2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]-N-(4-methylpentan-2-yl)acetamide
CID 138685787
N-ethyl-2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]-N-(2-methylpropyl)acetamide
CID 155164424
N-(3-methylbutan-2-yl)-2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetamide
CID 138685933

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC3(CC2)OCC(CN(C)C)O3)C1=O.
What is the InChIKey of (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?
The InChIKey is BLHQHPCSXOARBH-AKQSQHNNSA-N. The full InChI is InChI=1S/C24H44N4O4/c1-17(2)13-20-22(29)28(12-9-25-20)21(14-18(3)4)23(30)27-10-7-24(8-11-27)31-16-19(32-24)15-26(5)6/h17-21,25H,7-16H2,1-6H3/t19?,20-,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 452.64 g/mol, XLogP of 1.54, 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-[(dimethylamino)methyl]-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one is sourced from PubChem (CID 138685278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).