(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

C25H43N5O2 — CID 138685679

IUPAC(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
SMILESCC(C)CC(C(=O)N1CCC(Cc2nccn2C)CC1)N1CCN(C)[C@@H](CC(C)C)C1=O
InChIInChI=1S/C25H43N5O2/c1-18(2)15-21-25(32)30(14-13-27(21)5)22(16-19(3)4)24(31)29-10-7-20(8-11-29)17-23-26-9-12-28(23)6/h9,12,18-22H,7-8,10-11,13-17H2,1-6H3/t21-,22?/m0/s1
InChIKeyQENMSZRMZPHTOX-HMTLIYDFSA-N
MW445.65 g/mol
LogP2.80
Rot. Bonds8

About (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

(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 (PubChem CID 138685679) has the molecular formula C25H43N5O2 and a molecular weight of 445.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID138685679
Molecular FormulaC25H43N5O2
Molecular Weight445.65 g/mol
Exact Mass445.34
IUPAC Name(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
SMILESCC(C)CC(C(=O)N1CCC(Cc2nccn2C)CC1)N1CCN(C)[C@@H](CC(C)C)C1=O
InChIInChI=1S/C25H43N5O2/c1-18(2)15-21-25(32)30(14-13-27(21)5)22(16-19(3)4)24(31)29-10-7-20(8-11-29)17-23-26-9-12-28(23)6/h9,12,18-22H,7-8,10-11,13-17H2,1-6H3/t21-,22?/m0/s1
InChIKeyQENMSZRMZPHTOX-HMTLIYDFSA-N
XLogP2.80
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.65
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
(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
(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
(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
(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
(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
(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-[1-[4-[[1-(cyclopropylmethyl)-4,5-dimethylimidazol-2-yl]methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
CID 138685632
(3S)-1-[4-methyl-1-[4-(2-methylpropyl)piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
CID 138685832
(2R)-2-amino-1-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one
CID 120992898
2-[3-[[1-[(2S)-2-[(3S)-4-acetyl-3-(2-methylpropyl)-2-oxopiperazin-1-yl]-4-methylpentanoyl]piperidin-4-yl]methoxy]phenyl]acetic acid
CID 138685988
3-methoxy-1-[(3S)-3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]propan-1-one
CID 95843170

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)CC(C(=O)N1CCC(Cc2nccn2C)CC1)N1CCN(C)[C@@H](CC(C)C)C1=O.
What is the InChIKey of (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?
The InChIKey is QENMSZRMZPHTOX-HMTLIYDFSA-N. The full InChI is InChI=1S/C25H43N5O2/c1-18(2)15-21-25(32)30(14-13-27(21)5)22(16-19(3)4)24(31)29-10-7-20(8-11-29)17-23-26-9-12-28(23)6/h9,12,18-22H,7-8,10-11,13-17H2,1-6H3/t21-,22?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 445.65 g/mol, XLogP of 2.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 138685679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).