methyl (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3,4-dihydro-2H-quinoline-1-carboxylate

C24H34N4O4 — CID 118086547

IUPACmethyl (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1c2ccc(-c3cnn(CC(C)(C)O)c3)c(OC[C@H]3CCNC3)c2CC[C@@H]1C
InChIInChI=1S/C24H34N4O4/c1-16-5-6-20-21(28(16)23(29)31-4)8-7-19(22(20)32-14-17-9-10-25-11-17)18-12-26-27(13-18)15-24(2,3)30/h7-8,12-13,16-17,25,30H,5-6,9-11,14-15H2,1-4H3/t16-,17-/m0/s1
InChIKeyUKWJPEZRUGBRAK-IRXDYDNUSA-N
MW442.56 g/mol
LogP3.22
Rot. Bonds6

About methyl (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3,4-dihydro-2H-quinoline-1-carboxylate

methyl (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 118086547) has the molecular formula C24H34N4O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is methyl (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID118086547
Molecular FormulaC24H34N4O4
Molecular Weight442.56 g/mol
Exact Mass442.26
IUPAC Namemethyl (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1c2ccc(-c3cnn(CC(C)(C)O)c3)c(OC[C@H]3CCNC3)c2CC[C@@H]1C
InChIInChI=1S/C24H34N4O4/c1-16-5-6-20-21(28(16)23(29)31-4)8-7-19(22(20)32-14-17-9-10-25-11-17)18-12-26-27(13-18)15-24(2,3)30/h7-8,12-13,16-17,25,30H,5-6,9-11,14-15H2,1-4H3/t16-,17-/m0/s1
InChIKeyUKWJPEZRUGBRAK-IRXDYDNUSA-N
XLogP3.22
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

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Related Compounds

methyl 6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-5-(pyrrolidin-3-ylmethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 123428424
methyl (2S)-5-(cyclopentylmethoxy)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118086371
methyl (2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118086468
methyl (2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118086533
1-[6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-(pyrrolidin-3-ylmethoxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 123971816
methyl (2S)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-5-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118086454
1-[2-methyl-6-[1-(oxetan-3-yl)pyrazol-4-yl]-5-(pyrrolidin-3-ylmethoxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 123491649
methyl 2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-(oxan-4-ylmethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 123844729
methyl (2S)-2-methyl-5-(oxetan-2-ylmethoxy)-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 151118537
(2S)-5-(azetidin-3-ylmethoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118075470
1-[(2S)-5-(5-fluoropyrimidin-2-yl)oxy-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 118076533
(2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-5-[2-[methyl(methylsulfonyl)amino]ethoxy]-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118306161

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of methyl (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3,4-dihydro-2H-quinoline-1-carboxylate (CID 118086547) is methyl (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for methyl (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for methyl (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3,4-dihydro-2H-quinoline-1-carboxylate is COC(=O)N1c2ccc(-c3cnn(CC(C)(C)O)c3)c(OC[C@H]3CCNC3)c2CC[C@@H]1C.
What is the InChIKey of methyl (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is UKWJPEZRUGBRAK-IRXDYDNUSA-N. The full InChI is InChI=1S/C24H34N4O4/c1-16-5-6-20-21(28(16)23(29)31-4)8-7-19(22(20)32-14-17-9-10-25-11-17)18-12-26-27(13-18)15-24(2,3)30/h7-8,12-13,16-17,25,30H,5-6,9-11,14-15H2,1-4H3/t16-,17-/m0/s1.
What are the key properties of methyl (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3,4-dihydro-2H-quinoline-1-carboxylate?
methyl (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 442.56 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 118086547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).