(2S)-2-methyl-5-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid

C24H31N5O4 — CID 118076417

IUPAC(2S)-2-methyl-5-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESC[C@H]1CCc2c(ccc(-c3cnn(C4CCNCC4)c3)c2OC[C@H]2CCC(=O)N2)N1C(=O)O
InChIInChI=1S/C24H31N5O4/c1-15-2-4-20-21(29(15)24(31)32)6-5-19(23(20)33-14-17-3-7-22(30)27-17)16-12-26-28(13-16)18-8-10-25-11-9-18/h5-6,12-13,15,17-18,25H,2-4,7-11,14H2,1H3,(H,27,30)(H,31,32)/t15-,17+/m0/s1
InChIKeyWGKHOIKLBVABFO-DOTOQJQBSA-N
MW453.54 g/mol
LogP2.95
Rot. Bonds5

About (2S)-2-methyl-5-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid

(2S)-2-methyl-5-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid (PubChem CID 118076417) has the molecular formula C24H31N5O4 and a molecular weight of 453.54 g/mol. Its IUPAC name is (2S)-2-methyl-5-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-methyl-5-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
PubChem CID118076417
Molecular FormulaC24H31N5O4
Molecular Weight453.54 g/mol
Exact Mass453.24
IUPAC Name(2S)-2-methyl-5-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESC[C@H]1CCc2c(ccc(-c3cnn(C4CCNCC4)c3)c2OC[C@H]2CCC(=O)N2)N1C(=O)O
InChIInChI=1S/C24H31N5O4/c1-15-2-4-20-21(29(15)24(31)32)6-5-19(23(20)33-14-17-3-7-22(30)27-17)16-12-26-28(13-16)18-8-10-25-11-9-18/h5-6,12-13,15,17-18,25H,2-4,7-11,14H2,1H3,(H,27,30)(H,31,32)/t15-,17+/m0/s1
InChIKeyWGKHOIKLBVABFO-DOTOQJQBSA-N
XLogP2.95
TPSA108.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-5-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The IUPAC name of (2S)-2-methyl-5-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid (CID 118076417) is (2S)-2-methyl-5-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid.
What is the SMILES notation for (2S)-2-methyl-5-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The canonical SMILES for (2S)-2-methyl-5-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid is C[C@H]1CCc2c(ccc(-c3cnn(C4CCNCC4)c3)c2OC[C@H]2CCC(=O)N2)N1C(=O)O.
What is the InChIKey of (2S)-2-methyl-5-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The InChIKey is WGKHOIKLBVABFO-DOTOQJQBSA-N. The full InChI is InChI=1S/C24H31N5O4/c1-15-2-4-20-21(29(15)24(31)32)6-5-19(23(20)33-14-17-3-7-22(30)27-17)16-12-26-28(13-16)18-8-10-25-11-9-18/h5-6,12-13,15,17-18,25H,2-4,7-11,14H2,1H3,(H,27,30)(H,31,32)/t15-,17+/m0/s1.
What are the key properties of (2S)-2-methyl-5-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
(2S)-2-methyl-5-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid has a molecular weight of 453.54 g/mol, XLogP of 2.95, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-5-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid is sourced from PubChem (CID 118076417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).