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

C25H35N5O3 — CID 118086533

IUPACmethyl (2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1c2ccc(-c3cnn(C4CCNCC4)c3)c(OC[C@H]3CCNC3)c2CC[C@@H]1C
InChIInChI=1S/C25H35N5O3/c1-17-3-4-22-23(30(17)25(31)32-2)6-5-21(24(22)33-16-18-7-10-27-13-18)19-14-28-29(15-19)20-8-11-26-12-9-20/h5-6,14-15,17-18,20,26-27H,3-4,7-13,16H2,1-2H3/t17-,18-/m0/s1
InChIKeyQBGBWPYIAUZDIK-ROUUACIJSA-N
MW453.59 g/mol
LogP3.37
Rot. Bonds5

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

methyl (2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 118086533) has the molecular formula C25H35N5O3 and a molecular weight of 453.59 g/mol. Its IUPAC name is methyl (2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID118086533
Molecular FormulaC25H35N5O3
Molecular Weight453.59 g/mol
Exact Mass453.27
IUPAC Namemethyl (2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1c2ccc(-c3cnn(C4CCNCC4)c3)c(OC[C@H]3CCNC3)c2CC[C@@H]1C
InChIInChI=1S/C25H35N5O3/c1-17-3-4-22-23(30(17)25(31)32-2)6-5-21(24(22)33-16-18-7-10-27-13-18)19-14-28-29(15-19)20-8-11-26-12-9-20/h5-6,14-15,17-18,20,26-27H,3-4,7-13,16H2,1-2H3/t17-,18-/m0/s1
InChIKeyQBGBWPYIAUZDIK-ROUUACIJSA-N
XLogP3.37
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-[6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-(pyrrolidin-3-ylmethoxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 123971816
methyl (2S)-2-methyl-5-(oxetan-2-ylmethoxy)-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 151118537
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)-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)-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
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
(2S)-5-(azetidin-3-ylmethoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118075470
1-[6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-(2-pyrrolidin-3-ylethoxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 123537334
(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
methyl (2S)-5-[(3-cyano-2-pyridinyl)oxy]-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118076133
methyl (2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(2-fluoroethoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118076120
methyl 6-(1-cyclopropylpyrazol-4-yl)-5-(2,2-difluoropropoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118075852

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-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-piperidin-4-ylpyrazol-4-yl)-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3,4-dihydro-2H-quinoline-1-carboxylate (CID 118086533) is methyl (2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-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-piperidin-4-ylpyrazol-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-piperidin-4-ylpyrazol-4-yl)-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3,4-dihydro-2H-quinoline-1-carboxylate is COC(=O)N1c2ccc(-c3cnn(C4CCNCC4)c3)c(OC[C@H]3CCNC3)c2CC[C@@H]1C.
What is the InChIKey of methyl (2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is QBGBWPYIAUZDIK-ROUUACIJSA-N. The full InChI is InChI=1S/C25H35N5O3/c1-17-3-4-22-23(30(17)25(31)32-2)6-5-21(24(22)33-16-18-7-10-27-13-18)19-14-28-29(15-19)20-8-11-26-12-9-20/h5-6,14-15,17-18,20,26-27H,3-4,7-13,16H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of methyl (2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3,4-dihydro-2H-quinoline-1-carboxylate?
methyl (2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 453.59 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 118086533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).