(3S)-1-[1-[4-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one

C25H43N5O2 — CID 138685503

IUPAC(3S)-1-[1-[4-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
SMILESCc1nc(CC2CCN(C(=O)C(CC(C)C)N3CCN[C@@H](CC(C)C)C3=O)CC2)[nH]c1C
InChIInChI=1S/C25H43N5O2/c1-16(2)13-21-24(31)30(12-9-26-21)22(14-17(3)4)25(32)29-10-7-20(8-11-29)15-23-27-18(5)19(6)28-23/h16-17,20-22,26H,7-15H2,1-6H3,(H,27,28)/t21-,22?/m0/s1
InChIKeyYVUJTNLFEIHVCD-HMTLIYDFSA-N
MW445.65 g/mol
LogP3.07
Rot. Bonds8

About (3S)-1-[1-[4-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one

(3S)-1-[1-[4-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one (PubChem CID 138685503) has the molecular formula C25H43N5O2 and a molecular weight of 445.65 g/mol. Its IUPAC name is (3S)-1-[1-[4-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-1-[1-[4-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
PubChem CID138685503
Molecular FormulaC25H43N5O2
Molecular Weight445.65 g/mol
Exact Mass445.34
IUPAC Name(3S)-1-[1-[4-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
SMILESCc1nc(CC2CCN(C(=O)C(CC(C)C)N3CCN[C@@H](CC(C)C)C3=O)CC2)[nH]c1C
InChIInChI=1S/C25H43N5O2/c1-16(2)13-21-24(31)30(12-9-26-21)22(14-17(3)4)25(32)29-10-7-20(8-11-29)15-23-27-18(5)19(6)28-23/h16-17,20-22,26H,7-15H2,1-6H3,(H,27,28)/t21-,22?/m0/s1
InChIKeyYVUJTNLFEIHVCD-HMTLIYDFSA-N
XLogP3.07
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.65
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-1-[1-[4-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one with MolForge

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Related Compounds

(2R)-N-cyclopentyl-2-[4-[5-methyl-2-[(3S)-piperidin-3-yl]-1H-imidazole-4-carbonyl]piperazin-1-yl]propanamide
CID 177662432
1'-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-N-isopropyl-1,4'-bipiperidine-4-carboxamide
CID 29256294
3-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-piperidinyl}-N-(2-methoxyethyl)propanamide
CID 26409103
1-ethyl-9-[(5-methyl-1H-imidazol-4-yl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 69838644
9-[(5-methyl-1H-imidazol-4-yl)methyl]-3-(2-methylpropyl)-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 69838975
1-butyl-9-[(5-methyl-1H-imidazol-4-yl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 69839057
3-(cyclohexylmethyl)-9-[(5-methyl-1H-imidazol-4-yl)methyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 69839543
1-butyl-3-(cyclohexylmethyl)-9-[(5-methyl-1H-imidazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 69841131
4-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carbonyl]piperidine-1-carboximidamide
CID 118122110
[4-(aminomethyl)cyclohexyl]-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]methanone
CID 118122140
methyl N-[1-[2-(4,5-dimethyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123716262
methyl N-[1-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123886720

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-[4-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The IUPAC name of (3S)-1-[1-[4-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one (CID 138685503) is (3S)-1-[1-[4-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one.
What is the SMILES notation for (3S)-1-[1-[4-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The canonical SMILES for (3S)-1-[1-[4-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one is Cc1nc(CC2CCN(C(=O)C(CC(C)C)N3CCN[C@@H](CC(C)C)C3=O)CC2)[nH]c1C.
What is the InChIKey of (3S)-1-[1-[4-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The InChIKey is YVUJTNLFEIHVCD-HMTLIYDFSA-N. The full InChI is InChI=1S/C25H43N5O2/c1-16(2)13-21-24(31)30(12-9-26-21)22(14-17(3)4)25(32)29-10-7-20(8-11-29)15-23-27-18(5)19(6)28-23/h16-17,20-22,26H,7-15H2,1-6H3,(H,27,28)/t21-,22?/m0/s1.
What are the key properties of (3S)-1-[1-[4-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
(3S)-1-[1-[4-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one has a molecular weight of 445.65 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-[4-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one is sourced from PubChem (CID 138685503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).