(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

C26H45N5O2 — CID 138685710

IUPAC(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
SMILESCCCn1ccnc1CC1CCN(C(=O)C(CC(C)C)N2CCN[C@@H](CC(C)C)C2=O)CC1
InChIInChI=1S/C26H45N5O2/c1-6-11-29-14-9-28-24(29)18-21-7-12-30(13-8-21)26(33)23(17-20(4)5)31-15-10-27-22(25(31)32)16-19(2)3/h9,14,19-23,27H,6-8,10-13,15-18H2,1-5H3/t22-,23?/m0/s1
InChIKeyJYVXFQNQCVKOQM-NQCNTLBGSA-N
MW459.68 g/mol
LogP3.34
Rot. Bonds10

About (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

(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 (PubChem CID 138685710) has the molecular formula C26H45N5O2 and a molecular weight of 459.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID138685710
Molecular FormulaC26H45N5O2
Molecular Weight459.68 g/mol
Exact Mass459.36
IUPAC Name(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
SMILESCCCn1ccnc1CC1CCN(C(=O)C(CC(C)C)N2CCN[C@@H](CC(C)C)C2=O)CC1
InChIInChI=1S/C26H45N5O2/c1-6-11-29-14-9-28-24(29)18-21-7-12-30(13-8-21)26(33)23(17-20(4)5)31-15-10-27-22(25(31)32)16-19(2)3/h9,14,19-23,27H,6-8,10-13,15-18H2,1-5H3/t22-,23?/m0/s1
InChIKeyJYVXFQNQCVKOQM-NQCNTLBGSA-N
XLogP3.34
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.68
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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-[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)-3-cyclopropyl-1-[4-(2-methylpropyl)piperidin-1-yl]-1-oxopropan-2-yl]-3-(2,2-dimethylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(1-ethylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[4-[(3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-[(1-propan-2-ylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-(4-propylpiperidin-1-yl)pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
CID 160519635
(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-[(2S)-1-[4-[(1-but-3-enylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[4-[(2-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
CID 159062347
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-[2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]ethyl]acetamide
CID 138685565
(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
propan-2-yl 2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetate
CID 138749176
(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
(3S)-1-[1-[4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
CID 138685640

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCn1ccnc1CC1CCN(C(=O)C(CC(C)C)N2CCN[C@@H](CC(C)C)C2=O)CC1.
What is the InChIKey of (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?
The InChIKey is JYVXFQNQCVKOQM-NQCNTLBGSA-N. The full InChI is InChI=1S/C26H45N5O2/c1-6-11-29-14-9-28-24(29)18-21-7-12-30(13-8-21)26(33)23(17-20(4)5)31-15-10-27-22(25(31)32)16-19(2)3/h9,14,19-23,27H,6-8,10-13,15-18H2,1-5H3/t22-,23?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 459.68 g/mol, XLogP of 3.34, 10 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-oxo-1-[4-[(1-propylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one is sourced from PubChem (CID 138685710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).