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

C23H32N4O5S — CID 118086468

IUPACmethyl (2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1c2ccc(-c3cnn(CCS(C)(=O)=O)c3)c(OC[C@H]3CCNC3)c2CC[C@@H]1C
InChIInChI=1S/C23H32N4O5S/c1-16-4-5-20-21(27(16)23(28)31-2)7-6-19(22(20)32-15-17-8-9-24-12-17)18-13-25-26(14-18)10-11-33(3,29)30/h6-7,13-14,16-17,24H,4-5,8-12,15H2,1-3H3/t16-,17-/m0/s1
InChIKeyYCRGOGKEZSKOMU-IRXDYDNUSA-N
MW476.60 g/mol
LogP2.49
Rot. Bonds7

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

methyl (2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 118086468) has the molecular formula C23H32N4O5S and a molecular weight of 476.60 g/mol. Its IUPAC name is methyl (2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID118086468
Molecular FormulaC23H32N4O5S
Molecular Weight476.60 g/mol
Exact Mass476.21
IUPAC Namemethyl (2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1c2ccc(-c3cnn(CCS(C)(=O)=O)c3)c(OC[C@H]3CCNC3)c2CC[C@@H]1C
InChIInChI=1S/C23H32N4O5S/c1-16-4-5-20-21(27(16)23(28)31-2)7-6-19(22(20)32-15-17-8-9-24-12-17)18-13-25-26(14-18)10-11-33(3,29)30/h6-7,13-14,16-17,24H,4-5,8-12,15H2,1-3H3/t16-,17-/m0/s1
InChIKeyYCRGOGKEZSKOMU-IRXDYDNUSA-N
XLogP2.49
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-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 2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-(oxan-4-ylmethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 123844729
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
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
(2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-(oxan-4-ylmethoxy)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118306038
1-[(2S)-5-methoxy-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 144846260
methyl (2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118086429
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
methyl (2S)-5-(cyclopentylmethoxy)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118086371
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 (2S)-2-methyl-5-(oxetan-2-ylmethoxy)-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 151118537

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of 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) is methyl (2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for methyl (2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for methyl (2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3,4-dihydro-2H-quinoline-1-carboxylate is COC(=O)N1c2ccc(-c3cnn(CCS(C)(=O)=O)c3)c(OC[C@H]3CCNC3)c2CC[C@@H]1C.
What is the InChIKey of methyl (2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is YCRGOGKEZSKOMU-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H32N4O5S/c1-16-4-5-20-21(27(16)23(28)31-2)7-6-19(22(20)32-15-17-8-9-24-12-17)18-13-25-26(14-18)10-11-33(3,29)30/h6-7,13-14,16-17,24H,4-5,8-12,15H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of methyl (2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3,4-dihydro-2H-quinoline-1-carboxylate?
methyl (2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 476.60 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 118086468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).