(2R)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridin-2-ylpropan-1-one;tetrahydrochloride

C18H33Cl4N5O — CID 21060502

IUPAC(2R)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridin-2-ylpropan-1-one;tetrahydrochloride
SMILESCN1CCC(N2CCN(C(=O)[C@H](N)Cc3ccccn3)CC2)CC1.Cl.Cl.Cl.Cl
InChIInChI=1S/C18H29N5O.4ClH/c1-21-8-5-16(6-9-21)22-10-12-23(13-11-22)18(24)17(19)14-15-4-2-3-7-20-15;;;;/h2-4,7,16-17H,5-6,8-14,19H2,1H3;4*1H/t17-;;;;/m1..../s1
InChIKeyCYYSTNCPBIKOEX-GIZSFIMASA-N
MW477.31 g/mol
LogP1.88
Rot. Bonds4

About (2R)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridin-2-ylpropan-1-one;tetrahydrochloride

(2R)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridin-2-ylpropan-1-one;tetrahydrochloride (PubChem CID 21060502) has the molecular formula C18H33Cl4N5O and a molecular weight of 477.31 g/mol. Its IUPAC name is (2R)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridin-2-ylpropan-1-one;tetrahydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridin-2-ylpropan-1-one;tetrahydrochloride
PubChem CID21060502
Molecular FormulaC18H33Cl4N5O
Molecular Weight477.31 g/mol
Exact Mass475.14
IUPAC Name(2R)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridin-2-ylpropan-1-one;tetrahydrochloride
SMILESCN1CCC(N2CCN(C(=O)[C@H](N)Cc3ccccn3)CC2)CC1.Cl.Cl.Cl.Cl
InChIInChI=1S/C18H29N5O.4ClH/c1-21-8-5-16(6-9-21)22-10-12-23(13-11-22)18(24)17(19)14-15-4-2-3-7-20-15;;;;/h2-4,7,16-17H,5-6,8-14,19H2,1H3;4*1H/t17-;;;;/m1..../s1
InChIKeyCYYSTNCPBIKOEX-GIZSFIMASA-N
XLogP1.88
TPSA65.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.31
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2Z)-N-[2-(diethylamino)ethyl]-2-(hydroxyimino)-2-(pyridin-2-yl)ethanamide
CID 135455169
N-(3-{4-[Cyano-(2-methyl-pyridin-3-yl)-methyl]-piperazin-1-yl}-3-oxo-1-phenyl-propyl)-acetamide
CID 10001344
[4-(3-Allylamino-3-phenyl-propionyl)-piperazin-1-yl]-(2-methyl-pyridin-3-yl)-acetonitrile
CID 10069753
[4-(3-Amino-3-phenyl-propionyl)-piperazin-1-yl]-(2-methyl-pyridin-3-yl)-acetonitrile
CID 10316662
[4-(3-Methylamino-3-phenyl-propionyl)-piperazin-1-yl]-(2-methyl-pyridin-3-yl)-acetonitrile
CID 10407257
(2-Methyl-pyridin-3-yl)-(4-{3-phenyl-3-[(pyridin-3-ylmethyl)-amino]-propionyl}-piperazin-1-yl)-acetonitrile
CID 11744704
1-Pyridin-2-ylmethyl-piperidine-4-carboxylic acid butylamide
CID 3151179
1'-[(2E)-4-methyl-2-pentenoyl]-N-(2-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide
CID 24816944
[(1R)-1-[[(2S)-2-amino-3-pyridin-2-ylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 44583023
(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-(2-pyridin-2-ylethyl)piperidin-3-yl]butanamide
CID 57392503
(2S)-1-[(2S)-2-amino-3-pyridin-2-ylpropanoyl]pyrrolidine-2-carbonitrile
CID 76336484
(3S)-1-butyl-3-(cyclohexylmethyl)-9-[(4-pyridin-3-ylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride
CID 90665176

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridin-2-ylpropan-1-one;tetrahydrochloride?
The IUPAC name of (2R)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridin-2-ylpropan-1-one;tetrahydrochloride (CID 21060502) is (2R)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridin-2-ylpropan-1-one;tetrahydrochloride.
What is the SMILES notation for (2R)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridin-2-ylpropan-1-one;tetrahydrochloride?
The canonical SMILES for (2R)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridin-2-ylpropan-1-one;tetrahydrochloride is CN1CCC(N2CCN(C(=O)[C@H](N)Cc3ccccn3)CC2)CC1.Cl.Cl.Cl.Cl.
What is the InChIKey of (2R)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridin-2-ylpropan-1-one;tetrahydrochloride?
The InChIKey is CYYSTNCPBIKOEX-GIZSFIMASA-N. The full InChI is InChI=1S/C18H29N5O.4ClH/c1-21-8-5-16(6-9-21)22-10-12-23(13-11-22)18(24)17(19)14-15-4-2-3-7-20-15;;;;/h2-4,7,16-17H,5-6,8-14,19H2,1H3;4*1H/t17-;;;;/m1..../s1.
What are the key properties of (2R)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridin-2-ylpropan-1-one;tetrahydrochloride?
(2R)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridin-2-ylpropan-1-one;tetrahydrochloride has a molecular weight of 477.31 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridin-2-ylpropan-1-one;tetrahydrochloride is sourced from PubChem (CID 21060502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).