(2S,3S)-2-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-methylpentan-1-one;hydrochloride

C15H24Cl2N4O — CID 84597263

IUPAC(2S,3S)-2-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-methylpentan-1-one;hydrochloride
SMILESCC[C@H](C)[C@H](N)C(=O)N1CCN(c2ncccc2Cl)CC1.Cl
InChIInChI=1S/C15H23ClN4O.ClH/c1-3-11(2)13(17)15(21)20-9-7-19(8-10-20)14-12(16)5-4-6-18-14;/h4-6,11,13H,3,7-10,17H2,1-2H3;1H/t11-,13-;/m0./s1
InChIKeyBJISJCRJNLFMMR-JZKFLRDJSA-N
MW347.29 g/mol
LogP2.18
Rot. Bonds4

About (2S,3S)-2-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-methylpentan-1-one;hydrochloride

(2S,3S)-2-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-methylpentan-1-one;hydrochloride (PubChem CID 84597263) has the molecular formula C15H24Cl2N4O and a molecular weight of 347.29 g/mol. Its IUPAC name is (2S,3S)-2-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-methylpentan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S,3S)-2-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-methylpentan-1-one;hydrochloride
PubChem CID84597263
Molecular FormulaC15H24Cl2N4O
Molecular Weight347.29 g/mol
Exact Mass346.13
IUPAC Name(2S,3S)-2-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-methylpentan-1-one;hydrochloride
SMILESCC[C@H](C)[C@H](N)C(=O)N1CCN(c2ncccc2Cl)CC1.Cl
InChIInChI=1S/C15H23ClN4O.ClH/c1-3-11(2)13(17)15(21)20-9-7-19(8-10-20)14-12(16)5-4-6-18-14;/h4-6,11,13H,3,7-10,17H2,1-2H3;1H/t11-,13-;/m0./s1
InChIKeyBJISJCRJNLFMMR-JZKFLRDJSA-N
XLogP2.18
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-methylpentan-1-one;hydrochloride?
The IUPAC name of (2S,3S)-2-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-methylpentan-1-one;hydrochloride (CID 84597263) is (2S,3S)-2-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-methylpentan-1-one;hydrochloride.
What is the SMILES notation for (2S,3S)-2-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-methylpentan-1-one;hydrochloride?
The canonical SMILES for (2S,3S)-2-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-methylpentan-1-one;hydrochloride is CC[C@H](C)[C@H](N)C(=O)N1CCN(c2ncccc2Cl)CC1.Cl.
What is the InChIKey of (2S,3S)-2-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-methylpentan-1-one;hydrochloride?
The InChIKey is BJISJCRJNLFMMR-JZKFLRDJSA-N. The full InChI is InChI=1S/C15H23ClN4O.ClH/c1-3-11(2)13(17)15(21)20-9-7-19(8-10-20)14-12(16)5-4-6-18-14;/h4-6,11,13H,3,7-10,17H2,1-2H3;1H/t11-,13-;/m0./s1.
What are the key properties of (2S,3S)-2-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-methylpentan-1-one;hydrochloride?
(2S,3S)-2-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-methylpentan-1-one;hydrochloride has a molecular weight of 347.29 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-methylpentan-1-one;hydrochloride is sourced from PubChem (CID 84597263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).