2-hydroxy-N-[(3R,5S)-1-(8-methoxyquinolin-5-yl)-5-methylpiperidin-3-yl]-3-methylbutanamide

C21H29N3O3 — CID 166770237

IUPAC2-hydroxy-N-[(3R,5S)-1-(8-methoxyquinolin-5-yl)-5-methylpiperidin-3-yl]-3-methylbutanamide
SMILESCOc1ccc(N2C[C@@H](C)C[C@@H](NC(=O)C(O)C(C)C)C2)c2cccnc12
InChIInChI=1S/C21H29N3O3/c1-13(2)20(25)21(26)23-15-10-14(3)11-24(12-15)17-7-8-18(27-4)19-16(17)6-5-9-22-19/h5-9,13-15,20,25H,10-12H2,1-4H3,(H,23,26)/t14-,15+,20?/m0/s1
InChIKeyBXFPCCJWNCSMGF-VKWYCSODSA-N
MW371.48 g/mol
LogP2.59
Rot. Bonds5

About 2-hydroxy-N-[(3R,5S)-1-(8-methoxyquinolin-5-yl)-5-methylpiperidin-3-yl]-3-methylbutanamide

2-hydroxy-N-[(3R,5S)-1-(8-methoxyquinolin-5-yl)-5-methylpiperidin-3-yl]-3-methylbutanamide (PubChem CID 166770237) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 2-hydroxy-N-[(3R,5S)-1-(8-methoxyquinolin-5-yl)-5-methylpiperidin-3-yl]-3-methylbutanamide.

Molecular Properties

Compound Name2-hydroxy-N-[(3R,5S)-1-(8-methoxyquinolin-5-yl)-5-methylpiperidin-3-yl]-3-methylbutanamide
PubChem CID166770237
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name2-hydroxy-N-[(3R,5S)-1-(8-methoxyquinolin-5-yl)-5-methylpiperidin-3-yl]-3-methylbutanamide
SMILESCOc1ccc(N2C[C@@H](C)C[C@@H](NC(=O)C(O)C(C)C)C2)c2cccnc12
InChIInChI=1S/C21H29N3O3/c1-13(2)20(25)21(26)23-15-10-14(3)11-24(12-15)17-7-8-18(27-4)19-16(17)6-5-9-22-19/h5-9,13-15,20,25H,10-12H2,1-4H3,(H,23,26)/t14-,15+,20?/m0/s1
InChIKeyBXFPCCJWNCSMGF-VKWYCSODSA-N
XLogP2.59
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 2-hydroxy-N-[(3R,5S)-1-(8-methoxyquinolin-5-yl)-5-methylpiperidin-3-yl]-3-methylbutanamide with MolForge

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Related Compounds

(2S)-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]-2-hydroxy-3-methylbutanamide
CID 121411608
N-[(3R,5S)-1-(8-methoxyquinolin-5-yl)-5-methylpiperidin-3-yl]-3,3-dimethylbutanamide
CID 129240952
2-amino-N-[(3R,5S)-1-[8-[amino(hydroxy)methyl]quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide
CID 166776913
2-(3-aminoazetidin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propanamide
CID 129241455
2-hydroxy-3-methyl-N-[(3R,4R)-4-methyl-1-(8-methylquinolin-5-yl)pyrrolidin-3-yl]butanamide
CID 137423937
2-amino-N-[(3R,5S)-1-(8-ethylquinolin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide
CID 163980777
tert-butyl N-[(5S)-1-(8-ethenylquinolin-5-yl)-5-methylpiperidin-3-yl]carbamate
CID 145336533
(2R,6S)-4-(8-methoxyquinolin-5-yl)-2,6-dimethylmorpholine
CID 118006697
tert-butyl N-[(3R,5S)-1-(8-methoxy-1,7-naphthyridin-5-yl)-5-methylpiperidin-3-yl]carbamate
CID 146329112
(2S)-2-amino-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide
CID 121411655
3-amino-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]butanamide
CID 121411574
N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3-difluorocyclobutane-1-carboxamide;molecular hydrogen
CID 145336526

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[(3R,5S)-1-(8-methoxyquinolin-5-yl)-5-methylpiperidin-3-yl]-3-methylbutanamide?
The IUPAC name of 2-hydroxy-N-[(3R,5S)-1-(8-methoxyquinolin-5-yl)-5-methylpiperidin-3-yl]-3-methylbutanamide (CID 166770237) is 2-hydroxy-N-[(3R,5S)-1-(8-methoxyquinolin-5-yl)-5-methylpiperidin-3-yl]-3-methylbutanamide.
What is the SMILES notation for 2-hydroxy-N-[(3R,5S)-1-(8-methoxyquinolin-5-yl)-5-methylpiperidin-3-yl]-3-methylbutanamide?
The canonical SMILES for 2-hydroxy-N-[(3R,5S)-1-(8-methoxyquinolin-5-yl)-5-methylpiperidin-3-yl]-3-methylbutanamide is COc1ccc(N2C[C@@H](C)C[C@@H](NC(=O)C(O)C(C)C)C2)c2cccnc12.
What is the InChIKey of 2-hydroxy-N-[(3R,5S)-1-(8-methoxyquinolin-5-yl)-5-methylpiperidin-3-yl]-3-methylbutanamide?
The InChIKey is BXFPCCJWNCSMGF-VKWYCSODSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-13(2)20(25)21(26)23-15-10-14(3)11-24(12-15)17-7-8-18(27-4)19-16(17)6-5-9-22-19/h5-9,13-15,20,25H,10-12H2,1-4H3,(H,23,26)/t14-,15+,20?/m0/s1.
What are the key properties of 2-hydroxy-N-[(3R,5S)-1-(8-methoxyquinolin-5-yl)-5-methylpiperidin-3-yl]-3-methylbutanamide?
2-hydroxy-N-[(3R,5S)-1-(8-methoxyquinolin-5-yl)-5-methylpiperidin-3-yl]-3-methylbutanamide has a molecular weight of 371.48 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[(3R,5S)-1-(8-methoxyquinolin-5-yl)-5-methylpiperidin-3-yl]-3-methylbutanamide is sourced from PubChem (CID 166770237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).