(2S)-2-amino-1-[(2R)-2-[(2S)-butan-2-yl]-4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]propan-1-one

C18H30N4O — CID 129445981

IUPAC(2S)-2-amino-1-[(2R)-2-[(2S)-butan-2-yl]-4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]propan-1-one
SMILESCC[C@H](C)[C@@H]1CN(Cc2ccc(C)nc2)CCN1C(=O)[C@H](C)N
InChIInChI=1S/C18H30N4O/c1-5-13(2)17-12-21(8-9-22(17)18(23)15(4)19)11-16-7-6-14(3)20-10-16/h6-7,10,13,15,17H,5,8-9,11-12,19H2,1-4H3/t13-,15-,17-/m0/s1
InChIKeyHAVIEWDUZPQNNP-QRTARXTBSA-N
MW318.46 g/mol
LogP1.80
Rot. Bonds5

About (2S)-2-amino-1-[(2R)-2-[(2S)-butan-2-yl]-4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]propan-1-one

(2S)-2-amino-1-[(2R)-2-[(2S)-butan-2-yl]-4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 129445981) has the molecular formula C18H30N4O and a molecular weight of 318.46 g/mol. Its IUPAC name is (2S)-2-amino-1-[(2R)-2-[(2S)-butan-2-yl]-4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[(2R)-2-[(2S)-butan-2-yl]-4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]propan-1-one
PubChem CID129445981
Molecular FormulaC18H30N4O
Molecular Weight318.46 g/mol
Exact Mass318.24
IUPAC Name(2S)-2-amino-1-[(2R)-2-[(2S)-butan-2-yl]-4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]propan-1-one
SMILESCC[C@H](C)[C@@H]1CN(Cc2ccc(C)nc2)CCN1C(=O)[C@H](C)N
InChIInChI=1S/C18H30N4O/c1-5-13(2)17-12-21(8-9-22(17)18(23)15(4)19)11-16-7-6-14(3)20-10-16/h6-7,10,13,15,17H,5,8-9,11-12,19H2,1-4H3/t13-,15-,17-/m0/s1
InChIKeyHAVIEWDUZPQNNP-QRTARXTBSA-N
XLogP1.80
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-1-[(2R)-2-[(2S)-butan-2-yl]-4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-butan-2-yl-4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]-2-chloropropan-1-one
CID 146098671
2-butan-2-yl-4-[(6-methyl-3-pyridinyl)methyl]-1-[(1-propan-2-yltetrazol-5-yl)methyl]piperazine
CID 75431223
1-[(6-methyl-3-pyridinyl)methyl]pyrrolidine-3-carboxylic acid
CID 104823895
1-[(6-methyl-3-pyridinyl)methyl]azetidine-3-carboxylic acid
CID 104823904
1-[2-(4-methoxyphenyl)-4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]ethanone
CID 110109739
1-[(6-methyl-3-pyridinyl)methyl]-3-propan-2-ylpiperazine
CID 64952393
3-methyl-1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-one
CID 62995501
2-[4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]ethanamine
CID 134406832
N-ethyl-1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-3-amine
CID 62994803
(2S)-4-benzyl-N-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide
CID 125020372
5-[(4,4-difluoropiperidin-1-yl)methyl]-2-methylpyridine
CID 143579558
1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-3-one
CID 62995500

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(2R)-2-[(2S)-butan-2-yl]-4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-amino-1-[(2R)-2-[(2S)-butan-2-yl]-4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]propan-1-one (CID 129445981) is (2S)-2-amino-1-[(2R)-2-[(2S)-butan-2-yl]-4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[(2R)-2-[(2S)-butan-2-yl]-4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-amino-1-[(2R)-2-[(2S)-butan-2-yl]-4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]propan-1-one is CC[C@H](C)[C@@H]1CN(Cc2ccc(C)nc2)CCN1C(=O)[C@H](C)N.
What is the InChIKey of (2S)-2-amino-1-[(2R)-2-[(2S)-butan-2-yl]-4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]propan-1-one?
The InChIKey is HAVIEWDUZPQNNP-QRTARXTBSA-N. The full InChI is InChI=1S/C18H30N4O/c1-5-13(2)17-12-21(8-9-22(17)18(23)15(4)19)11-16-7-6-14(3)20-10-16/h6-7,10,13,15,17H,5,8-9,11-12,19H2,1-4H3/t13-,15-,17-/m0/s1.
What are the key properties of (2S)-2-amino-1-[(2R)-2-[(2S)-butan-2-yl]-4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]propan-1-one?
(2S)-2-amino-1-[(2R)-2-[(2S)-butan-2-yl]-4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 318.46 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(2R)-2-[(2S)-butan-2-yl]-4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 129445981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).