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

C24H32N4O3 — CID 155317550

IUPACmethyl (2S)-5-cyclobutyloxy-2-methyl-6-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1c2ccc(-c3cnn([C@H]4CCN(C)C4)c3)c(OC3CCC3)c2CC[C@@H]1C
InChIInChI=1S/C24H32N4O3/c1-16-7-8-21-22(28(16)24(29)30-3)10-9-20(23(21)31-19-5-4-6-19)17-13-25-27(14-17)18-11-12-26(2)15-18/h9-10,13-14,16,18-19H,4-8,11-12,15H2,1-3H3/t16-,18-/m0/s1
InChIKeyJWAFUHKUTMCGTJ-WMZOPIPTSA-N
MW424.55 g/mol
LogP4.27
Rot. Bonds4

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

methyl (2S)-5-cyclobutyloxy-2-methyl-6-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 155317550) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is methyl (2S)-5-cyclobutyloxy-2-methyl-6-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-5-cyclobutyloxy-2-methyl-6-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID155317550
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Namemethyl (2S)-5-cyclobutyloxy-2-methyl-6-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1c2ccc(-c3cnn([C@H]4CCN(C)C4)c3)c(OC3CCC3)c2CC[C@@H]1C
InChIInChI=1S/C24H32N4O3/c1-16-7-8-21-22(28(16)24(29)30-3)10-9-20(23(21)31-19-5-4-6-19)17-13-25-27(14-17)18-11-12-26(2)15-18/h9-10,13-14,16,18-19H,4-8,11-12,15H2,1-3H3/t16-,18-/m0/s1
InChIKeyJWAFUHKUTMCGTJ-WMZOPIPTSA-N
XLogP4.27
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-5-cyclobutyloxy-2-methyl-6-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-cyclobutyloxy-2-methyl-6-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of methyl (2S)-5-cyclobutyloxy-2-methyl-6-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate (CID 155317550) is methyl (2S)-5-cyclobutyloxy-2-methyl-6-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for methyl (2S)-5-cyclobutyloxy-2-methyl-6-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for methyl (2S)-5-cyclobutyloxy-2-methyl-6-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate is COC(=O)N1c2ccc(-c3cnn([C@H]4CCN(C)C4)c3)c(OC3CCC3)c2CC[C@@H]1C.
What is the InChIKey of methyl (2S)-5-cyclobutyloxy-2-methyl-6-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is JWAFUHKUTMCGTJ-WMZOPIPTSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-16-7-8-21-22(28(16)24(29)30-3)10-9-20(23(21)31-19-5-4-6-19)17-13-25-27(14-17)18-11-12-26(2)15-18/h9-10,13-14,16,18-19H,4-8,11-12,15H2,1-3H3/t16-,18-/m0/s1.
What are the key properties of methyl (2S)-5-cyclobutyloxy-2-methyl-6-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate?
methyl (2S)-5-cyclobutyloxy-2-methyl-6-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 424.55 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-cyclobutyloxy-2-methyl-6-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 155317550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).