N-[(3R,4R)-4-hydroxypiperidin-3-yl]-3-(2-methylquinolin-4-yl)benzamide;dihydrochloride

C22H25Cl2N3O2 — CID 154903592

IUPACN-[(3R,4R)-4-hydroxypiperidin-3-yl]-3-(2-methylquinolin-4-yl)benzamide;dihydrochloride
SMILESCc1cc(-c2cccc(C(=O)N[C@@H]3CNCC[C@H]3O)c2)c2ccccc2n1.Cl.Cl
InChIInChI=1S/C22H23N3O2.2ClH/c1-14-11-18(17-7-2-3-8-19(17)24-14)15-5-4-6-16(12-15)22(27)25-20-13-23-10-9-21(20)26;;/h2-8,11-12,20-21,23,26H,9-10,13H2,1H3,(H,25,27);2*1H/t20-,21-;;/m1../s1
InChIKeyJTNDMNILKKACGG-OXIQQVKJSA-N
MW434.37 g/mol
LogP3.51
Rot. Bonds3

About N-[(3R,4R)-4-hydroxypiperidin-3-yl]-3-(2-methylquinolin-4-yl)benzamide;dihydrochloride

N-[(3R,4R)-4-hydroxypiperidin-3-yl]-3-(2-methylquinolin-4-yl)benzamide;dihydrochloride (PubChem CID 154903592) has the molecular formula C22H25Cl2N3O2 and a molecular weight of 434.37 g/mol. Its IUPAC name is N-[(3R,4R)-4-hydroxypiperidin-3-yl]-3-(2-methylquinolin-4-yl)benzamide;dihydrochloride.

Molecular Properties

Compound NameN-[(3R,4R)-4-hydroxypiperidin-3-yl]-3-(2-methylquinolin-4-yl)benzamide;dihydrochloride
PubChem CID154903592
Molecular FormulaC22H25Cl2N3O2
Molecular Weight434.37 g/mol
Exact Mass433.13
IUPAC NameN-[(3R,4R)-4-hydroxypiperidin-3-yl]-3-(2-methylquinolin-4-yl)benzamide;dihydrochloride
SMILESCc1cc(-c2cccc(C(=O)N[C@@H]3CNCC[C@H]3O)c2)c2ccccc2n1.Cl.Cl
InChIInChI=1S/C22H23N3O2.2ClH/c1-14-11-18(17-7-2-3-8-19(17)24-14)15-5-4-6-16(12-15)22(27)25-20-13-23-10-9-21(20)26;;/h2-8,11-12,20-21,23,26H,9-10,13H2,1H3,(H,25,27);2*1H/t20-,21-;;/m1../s1
InChIKeyJTNDMNILKKACGG-OXIQQVKJSA-N
XLogP3.51
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[3-(2-methylquinolin-4-yl)phenyl]methanone;dihydrochloride
CID 154903602
N-[(3R,4R)-4-hydroxypiperidin-3-yl]-3-(4-methylsulfonylphenyl)benzamide;hydrochloride
CID 154906975
2-methyl-N-[(3S)-pyrrolidin-3-yl]quinoline-4-carboxamide
CID 79689593
N-[(3R)-1-ethyl-5-oxopyrrolidin-3-yl]-3-(2-methylquinolin-4-yl)benzamide
CID 125159905
N-(3-methylpiperidin-4-yl)-3-(4-methyl-1,3-thiazol-2-yl)benzamide;dihydrochloride
CID 120553090
N-[(3S,4R)-4-hydroxypiperidin-3-yl]-2H-benzotriazole-5-carboxamide;hydrochloride
CID 154910876
3-(2-methylquinolin-4-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 118779645
3-[6-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-2-yl]-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 164553956
5-[3-(diethylcarbamoyl)phenyl]-N-[(3R,4R)-3-hydroxypiperidin-4-yl]naphthalene-2-carboxamide;hydrochloride
CID 172912613
N-[(3R,4S)-3-hydroxypiperidin-4-yl]benzamide
CID 15096814
N-(azepan-4-yl)-2-methylquinoline-4-carboxamide
CID 105058000
5-[3-(diethylcarbamoyl)phenyl]-N-[(3R,4R)-3-hydroxypiperidin-4-yl]naphthalene-2-carboxamide
CID 172661154

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-hydroxypiperidin-3-yl]-3-(2-methylquinolin-4-yl)benzamide;dihydrochloride?
The IUPAC name of N-[(3R,4R)-4-hydroxypiperidin-3-yl]-3-(2-methylquinolin-4-yl)benzamide;dihydrochloride (CID 154903592) is N-[(3R,4R)-4-hydroxypiperidin-3-yl]-3-(2-methylquinolin-4-yl)benzamide;dihydrochloride.
What is the SMILES notation for N-[(3R,4R)-4-hydroxypiperidin-3-yl]-3-(2-methylquinolin-4-yl)benzamide;dihydrochloride?
The canonical SMILES for N-[(3R,4R)-4-hydroxypiperidin-3-yl]-3-(2-methylquinolin-4-yl)benzamide;dihydrochloride is Cc1cc(-c2cccc(C(=O)N[C@@H]3CNCC[C@H]3O)c2)c2ccccc2n1.Cl.Cl.
What is the InChIKey of N-[(3R,4R)-4-hydroxypiperidin-3-yl]-3-(2-methylquinolin-4-yl)benzamide;dihydrochloride?
The InChIKey is JTNDMNILKKACGG-OXIQQVKJSA-N. The full InChI is InChI=1S/C22H23N3O2.2ClH/c1-14-11-18(17-7-2-3-8-19(17)24-14)15-5-4-6-16(12-15)22(27)25-20-13-23-10-9-21(20)26;;/h2-8,11-12,20-21,23,26H,9-10,13H2,1H3,(H,25,27);2*1H/t20-,21-;;/m1../s1.
What are the key properties of N-[(3R,4R)-4-hydroxypiperidin-3-yl]-3-(2-methylquinolin-4-yl)benzamide;dihydrochloride?
N-[(3R,4R)-4-hydroxypiperidin-3-yl]-3-(2-methylquinolin-4-yl)benzamide;dihydrochloride has a molecular weight of 434.37 g/mol, XLogP of 3.51, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-4-hydroxypiperidin-3-yl]-3-(2-methylquinolin-4-yl)benzamide;dihydrochloride is sourced from PubChem (CID 154903592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).