methyl (2S,4S)-4-[(2-phenylquinoline-4-carbonyl)amino]-1-propan-2-ylpyrrolidine-2-carboxylate

C25H27N3O3 — CID 26320912

IUPACmethyl (2S,4S)-4-[(2-phenylquinoline-4-carbonyl)amino]-1-propan-2-ylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)c2cc(-c3ccccc3)nc3ccccc23)CN1C(C)C
InChIInChI=1S/C25H27N3O3/c1-16(2)28-15-18(13-23(28)25(30)31-3)26-24(29)20-14-22(17-9-5-4-6-10-17)27-21-12-8-7-11-19(20)21/h4-12,14,16,18,23H,13,15H2,1-3H3,(H,26,29)/t18-,23-/m0/s1
InChIKeyQOPDYSOHECMASY-MBSDFSHPSA-N
MW417.51 g/mol
LogP3.66
Rot. Bonds5

About methyl (2S,4S)-4-[(2-phenylquinoline-4-carbonyl)amino]-1-propan-2-ylpyrrolidine-2-carboxylate

methyl (2S,4S)-4-[(2-phenylquinoline-4-carbonyl)amino]-1-propan-2-ylpyrrolidine-2-carboxylate (PubChem CID 26320912) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is methyl (2S,4S)-4-[(2-phenylquinoline-4-carbonyl)amino]-1-propan-2-ylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-[(2-phenylquinoline-4-carbonyl)amino]-1-propan-2-ylpyrrolidine-2-carboxylate
PubChem CID26320912
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Namemethyl (2S,4S)-4-[(2-phenylquinoline-4-carbonyl)amino]-1-propan-2-ylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)c2cc(-c3ccccc3)nc3ccccc23)CN1C(C)C
InChIInChI=1S/C25H27N3O3/c1-16(2)28-15-18(13-23(28)25(30)31-3)26-24(29)20-14-22(17-9-5-4-6-10-17)27-21-12-8-7-11-19(20)21/h4-12,14,16,18,23H,13,15H2,1-3H3,(H,26,29)/t18-,23-/m0/s1
InChIKeyQOPDYSOHECMASY-MBSDFSHPSA-N
XLogP3.66
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-hydroxycyclohexyl)-2-phenylquinoline-4-carboxamide
CID 78767510
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-methoxyphenyl)quinoline-4-carboxamide
CID 119456905
methyl (2S,4R)-4-[(2-cyclopropylquinoline-4-carbonyl)amino]-1-(3-phenylpropyl)pyrrolidine-2-carboxylate
CID 42436994
N-(3-methylbutyl)-2-phenylquinoline-4-carboxamide
CID 757603
N-cyclododecyl-2-[4-(2-methylpropyl)phenyl]quinoline-4-carboxamide
CID 4287408
N-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pyridin-3-ylquinoline-4-carboxamide
CID 166268674
methyl (2S,4R)-4-[(2-methylquinoline-4-carbonyl)amino]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 42247219
N-(2,3-dimethylcyclohexyl)-2-phenylquinoline-4-carboxamide
CID 5141902
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-pyridin-4-ylquinoline-4-carboxamide
CID 119457455
methyl (2R)-2-phenyl-2-[(2-phenylquinoline-4-carbonyl)amino]acetate
CID 6604858
N-piperidin-4-yl-2-pyridin-4-ylquinoline-4-carboxamide
CID 119388190
N-(2-methylpiperidin-4-yl)-2-pyridin-4-ylquinoline-4-carboxamide;dihydrochloride
CID 120598205

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-[(2-phenylquinoline-4-carbonyl)amino]-1-propan-2-ylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-[(2-phenylquinoline-4-carbonyl)amino]-1-propan-2-ylpyrrolidine-2-carboxylate (CID 26320912) is methyl (2S,4S)-4-[(2-phenylquinoline-4-carbonyl)amino]-1-propan-2-ylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-[(2-phenylquinoline-4-carbonyl)amino]-1-propan-2-ylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-[(2-phenylquinoline-4-carbonyl)amino]-1-propan-2-ylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](NC(=O)c2cc(-c3ccccc3)nc3ccccc23)CN1C(C)C.
What is the InChIKey of methyl (2S,4S)-4-[(2-phenylquinoline-4-carbonyl)amino]-1-propan-2-ylpyrrolidine-2-carboxylate?
The InChIKey is QOPDYSOHECMASY-MBSDFSHPSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-16(2)28-15-18(13-23(28)25(30)31-3)26-24(29)20-14-22(17-9-5-4-6-10-17)27-21-12-8-7-11-19(20)21/h4-12,14,16,18,23H,13,15H2,1-3H3,(H,26,29)/t18-,23-/m0/s1.
What are the key properties of methyl (2S,4S)-4-[(2-phenylquinoline-4-carbonyl)amino]-1-propan-2-ylpyrrolidine-2-carboxylate?
methyl (2S,4S)-4-[(2-phenylquinoline-4-carbonyl)amino]-1-propan-2-ylpyrrolidine-2-carboxylate has a molecular weight of 417.51 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-[(2-phenylquinoline-4-carbonyl)amino]-1-propan-2-ylpyrrolidine-2-carboxylate is sourced from PubChem (CID 26320912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).