2-[[(3R,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]-6-methyl-1H-quinolin-4-one

C17H22N2O3 — CID 133124192

IUPAC2-[[(3R,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]-6-methyl-1H-quinolin-4-one
SMILESCc1ccc2[nH]c(CN3CC[C@](C)(O)[C@H](O)C3)cc(=O)c2c1
InChIInChI=1S/C17H22N2O3/c1-11-3-4-14-13(7-11)15(20)8-12(18-14)9-19-6-5-17(2,22)16(21)10-19/h3-4,7-8,16,21-22H,5-6,9-10H2,1-2H3,(H,18,20)/t16-,17+/m1/s1
InChIKeyUESIGFVMVBDECI-SJORKVTESA-N
MW302.37 g/mol
LogP1.15
Rot. Bonds2

About 2-[[(3R,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]-6-methyl-1H-quinolin-4-one

2-[[(3R,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]-6-methyl-1H-quinolin-4-one (PubChem CID 133124192) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 2-[[(3R,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]-6-methyl-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[[(3R,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]-6-methyl-1H-quinolin-4-one
PubChem CID133124192
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name2-[[(3R,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]-6-methyl-1H-quinolin-4-one
SMILESCc1ccc2[nH]c(CN3CC[C@](C)(O)[C@H](O)C3)cc(=O)c2c1
InChIInChI=1S/C17H22N2O3/c1-11-3-4-14-13(7-11)15(20)8-12(18-14)9-19-6-5-17(2,22)16(21)10-19/h3-4,7-8,16,21-22H,5-6,9-10H2,1-2H3,(H,18,20)/t16-,17+/m1/s1
InChIKeyUESIGFVMVBDECI-SJORKVTESA-N
XLogP1.15
TPSA76.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[(3R,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]-6-methyl-1H-quinolin-4-one with MolForge

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Related Compounds

6-Methyl-3-[(4-methylpiperazinyl)methyl]-2-phenylquinolin-4-ol
CID 730822
10-[4-[Bis(2-hydroxyethyl)amino]butyl]-2,4-dimethylacridin-9-one
CID 137634903
10-[3-[4-(2-Hydroxyethyl)piperazin-1-yl]propyl]-2,4-dimethylacridin-9-one
CID 137645040
10-[4-[4-(2-Hydroxyethyl)piperazin-1-yl]butyl]-2,4-dimethylacridin-9-one
CID 137646356
10-[3-[Bis(2-hydroxyethyl)amino]propyl]-2,4-dimethylacridin-9-one
CID 137653396
5,7-difluoro-2-[4-(3-hydroxy-3-methylpiperidin-1-yl)phenyl]-3-methyl-1H-quinolin-4-one
CID 129246953
3-{[Butyl(methyl)amino]methyl}-2,6-dimethyl-4-quinolinol
CID 1560386
2-{[4-(4-Fluorobenzyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}quinolin-4-ol
CID 23723340
2-{[3-(2-Hydroxyethyl)-4-(2-methylbenzyl)piperazin-1-yl]methyl}quinolin-4-ol
CID 23723998
2-[[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]methyl]-6-fluoro-1H-quinolin-4-one
CID 70748349
6-Methyl-3-morpholin-4-ylmethyl-2-phenyl-quinolin-4-ol
CID 730820
6-Butyl-2-methyl-3-[(4-methylpiperidyl)methyl]quinolin-4-ol
CID 1647414

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]-6-methyl-1H-quinolin-4-one?
The IUPAC name of 2-[[(3R,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]-6-methyl-1H-quinolin-4-one (CID 133124192) is 2-[[(3R,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]-6-methyl-1H-quinolin-4-one.
What is the SMILES notation for 2-[[(3R,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]-6-methyl-1H-quinolin-4-one?
The canonical SMILES for 2-[[(3R,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]-6-methyl-1H-quinolin-4-one is Cc1ccc2[nH]c(CN3CC[C@](C)(O)[C@H](O)C3)cc(=O)c2c1.
What is the InChIKey of 2-[[(3R,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]-6-methyl-1H-quinolin-4-one?
The InChIKey is UESIGFVMVBDECI-SJORKVTESA-N. The full InChI is InChI=1S/C17H22N2O3/c1-11-3-4-14-13(7-11)15(20)8-12(18-14)9-19-6-5-17(2,22)16(21)10-19/h3-4,7-8,16,21-22H,5-6,9-10H2,1-2H3,(H,18,20)/t16-,17+/m1/s1.
What are the key properties of 2-[[(3R,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]-6-methyl-1H-quinolin-4-one?
2-[[(3R,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]-6-methyl-1H-quinolin-4-one has a molecular weight of 302.37 g/mol, XLogP of 1.15, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]-6-methyl-1H-quinolin-4-one is sourced from PubChem (CID 133124192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).