(3S)-1-[4-methyl-1-[4-methyl-4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one

C25H43N5O2 — CID 138685434

IUPAC(3S)-1-[4-methyl-1-[4-methyl-4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
SMILESCC(C)CC(C(=O)N1CCC(C)(Cc2nccn2C)CC1)N1CCN[C@@H](CC(C)C)C1=O
InChIInChI=1S/C25H43N5O2/c1-18(2)15-20-23(31)30(14-10-26-20)21(16-19(3)4)24(32)29-11-7-25(5,8-12-29)17-22-27-9-13-28(22)6/h9,13,18-21,26H,7-8,10-12,14-17H2,1-6H3/t20-,21?/m0/s1
InChIKeyVWKVRSDKOUPZFF-BGERDNNASA-N
MW445.65 g/mol
LogP2.85
Rot. Bonds8

About (3S)-1-[4-methyl-1-[4-methyl-4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one

(3S)-1-[4-methyl-1-[4-methyl-4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one (PubChem CID 138685434) has the molecular formula C25H43N5O2 and a molecular weight of 445.65 g/mol. Its IUPAC name is (3S)-1-[4-methyl-1-[4-methyl-4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-1-[4-methyl-1-[4-methyl-4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
PubChem CID138685434
Molecular FormulaC25H43N5O2
Molecular Weight445.65 g/mol
Exact Mass445.34
IUPAC Name(3S)-1-[4-methyl-1-[4-methyl-4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
SMILESCC(C)CC(C(=O)N1CCC(C)(Cc2nccn2C)CC1)N1CCN[C@@H](CC(C)C)C1=O
InChIInChI=1S/C25H43N5O2/c1-18(2)15-20-23(31)30(14-10-26-20)21(16-19(3)4)24(32)29-11-7-25(5,8-12-29)17-22-27-9-13-28(22)6/h9,13,18-21,26H,7-8,10-12,14-17H2,1-6H3/t20-,21?/m0/s1
InChIKeyVWKVRSDKOUPZFF-BGERDNNASA-N
XLogP2.85
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.65
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-1-[4-methyl-1-[4-methyl-4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one with MolForge

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Related Compounds

(3S)-1-[4-methyl-1-oxo-1-[4-[(1-propylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
CID 138685710
(3S)-1-[4-methyl-1-[4-(2-methylpropyl)piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
CID 138685832
2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetonitrile
CID 138685836
(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-[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
N-[2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]ethyl]acetamide
CID 138685565
(3S)-1-[1-[4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
CID 138685640
(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
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-(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
(3S)-1-[4-methyl-1-oxo-1-[3-(2-oxoimidazolidin-1-yl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
CID 138685356
[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl] 2-phenylacetate
CID 138685881

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-methyl-1-[4-methyl-4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The IUPAC name of (3S)-1-[4-methyl-1-[4-methyl-4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one (CID 138685434) is (3S)-1-[4-methyl-1-[4-methyl-4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one.
What is the SMILES notation for (3S)-1-[4-methyl-1-[4-methyl-4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The canonical SMILES for (3S)-1-[4-methyl-1-[4-methyl-4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one is CC(C)CC(C(=O)N1CCC(C)(Cc2nccn2C)CC1)N1CCN[C@@H](CC(C)C)C1=O.
What is the InChIKey of (3S)-1-[4-methyl-1-[4-methyl-4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The InChIKey is VWKVRSDKOUPZFF-BGERDNNASA-N. The full InChI is InChI=1S/C25H43N5O2/c1-18(2)15-20-23(31)30(14-10-26-20)21(16-19(3)4)24(32)29-11-7-25(5,8-12-29)17-22-27-9-13-28(22)6/h9,13,18-21,26H,7-8,10-12,14-17H2,1-6H3/t20-,21?/m0/s1.
What are the key properties of (3S)-1-[4-methyl-1-[4-methyl-4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
(3S)-1-[4-methyl-1-[4-methyl-4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one has a molecular weight of 445.65 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-methyl-1-[4-methyl-4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one is sourced from PubChem (CID 138685434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).