methyl 1-[[7-(hydroxymethyl)-1,2,2-trimethyl-3,4-dihydroquinolin-4-yl]methylsulfonyl]piperidine-4-carboxylate

C21H32N2O5S — CID 58350931

IUPACmethyl 1-[[7-(hydroxymethyl)-1,2,2-trimethyl-3,4-dihydroquinolin-4-yl]methylsulfonyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)CC2CC(C)(C)N(C)c3cc(CO)ccc32)CC1
InChIInChI=1S/C21H32N2O5S/c1-21(2)12-17(18-6-5-15(13-24)11-19(18)22(21)3)14-29(26,27)23-9-7-16(8-10-23)20(25)28-4/h5-6,11,16-17,24H,7-10,12-14H2,1-4H3
InChIKeyISDSCMSFEIBXGH-UHFFFAOYSA-N
MW424.56 g/mol
LogP2.10
Rot. Bonds5

About methyl 1-[[7-(hydroxymethyl)-1,2,2-trimethyl-3,4-dihydroquinolin-4-yl]methylsulfonyl]piperidine-4-carboxylate

methyl 1-[[7-(hydroxymethyl)-1,2,2-trimethyl-3,4-dihydroquinolin-4-yl]methylsulfonyl]piperidine-4-carboxylate (PubChem CID 58350931) has the molecular formula C21H32N2O5S and a molecular weight of 424.56 g/mol. Its IUPAC name is methyl 1-[[7-(hydroxymethyl)-1,2,2-trimethyl-3,4-dihydroquinolin-4-yl]methylsulfonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[7-(hydroxymethyl)-1,2,2-trimethyl-3,4-dihydroquinolin-4-yl]methylsulfonyl]piperidine-4-carboxylate
PubChem CID58350931
Molecular FormulaC21H32N2O5S
Molecular Weight424.56 g/mol
Exact Mass424.20
IUPAC Namemethyl 1-[[7-(hydroxymethyl)-1,2,2-trimethyl-3,4-dihydroquinolin-4-yl]methylsulfonyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)CC2CC(C)(C)N(C)c3cc(CO)ccc32)CC1
InChIInChI=1S/C21H32N2O5S/c1-21(2)12-17(18-6-5-15(13-24)11-19(18)22(21)3)14-29(26,27)23-9-7-16(8-10-23)20(25)28-4/h5-6,11,16-17,24H,7-10,12-14H2,1-4H3
InChIKeyISDSCMSFEIBXGH-UHFFFAOYSA-N
XLogP2.10
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 1-[[7-(hydroxymethyl)-1,2,2-trimethyl-3,4-dihydroquinolin-4-yl]methylsulfonyl]piperidine-4-carboxylate with MolForge

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Related Compounds

methyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 43404909
methyl 1-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxylate
CID 112631199
methyl 1-[2-(benzimidazol-1-yl)ethylsulfonyl]piperidine-4-carboxylate
CID 41421126
methyl 1-[2-[(3,4-dimethoxybenzoyl)amino]ethylsulfonyl]piperidine-4-carboxylate
CID 7618747
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 737721
methyl 1-(4-propylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 112732202
N,N-dimethyl-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 46265543
methyl 1-(4-amino-3-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 82845277
methyl 1-(2-methylpyrazol-3-yl)sulfonylpiperidine-4-carboxylate
CID 113444014
methyl 1-(3-methylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 47320003
methyl 1-(2-chloro-4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 32674219
[7-(hydroxymethyl)-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]methanesulfonic acid
CID 58350917

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[7-(hydroxymethyl)-1,2,2-trimethyl-3,4-dihydroquinolin-4-yl]methylsulfonyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[[7-(hydroxymethyl)-1,2,2-trimethyl-3,4-dihydroquinolin-4-yl]methylsulfonyl]piperidine-4-carboxylate (CID 58350931) is methyl 1-[[7-(hydroxymethyl)-1,2,2-trimethyl-3,4-dihydroquinolin-4-yl]methylsulfonyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[[7-(hydroxymethyl)-1,2,2-trimethyl-3,4-dihydroquinolin-4-yl]methylsulfonyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[[7-(hydroxymethyl)-1,2,2-trimethyl-3,4-dihydroquinolin-4-yl]methylsulfonyl]piperidine-4-carboxylate is COC(=O)C1CCN(S(=O)(=O)CC2CC(C)(C)N(C)c3cc(CO)ccc32)CC1.
What is the InChIKey of methyl 1-[[7-(hydroxymethyl)-1,2,2-trimethyl-3,4-dihydroquinolin-4-yl]methylsulfonyl]piperidine-4-carboxylate?
The InChIKey is ISDSCMSFEIBXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O5S/c1-21(2)12-17(18-6-5-15(13-24)11-19(18)22(21)3)14-29(26,27)23-9-7-16(8-10-23)20(25)28-4/h5-6,11,16-17,24H,7-10,12-14H2,1-4H3.
What are the key properties of methyl 1-[[7-(hydroxymethyl)-1,2,2-trimethyl-3,4-dihydroquinolin-4-yl]methylsulfonyl]piperidine-4-carboxylate?
methyl 1-[[7-(hydroxymethyl)-1,2,2-trimethyl-3,4-dihydroquinolin-4-yl]methylsulfonyl]piperidine-4-carboxylate has a molecular weight of 424.56 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[7-(hydroxymethyl)-1,2,2-trimethyl-3,4-dihydroquinolin-4-yl]methylsulfonyl]piperidine-4-carboxylate is sourced from PubChem (CID 58350931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).