methyl (2S,4R)-4-[(2-cyclopropylquinoline-4-carbonyl)amino]-1-(3-phenylpropyl)pyrrolidine-2-carboxylate

C28H31N3O3 — CID 42436994

IUPACmethyl (2S,4R)-4-[(2-cyclopropylquinoline-4-carbonyl)amino]-1-(3-phenylpropyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(C3CC3)nc3ccccc23)CN1CCCc1ccccc1
InChIInChI=1S/C28H31N3O3/c1-34-28(33)26-16-21(18-31(26)15-7-10-19-8-3-2-4-9-19)29-27(32)23-17-25(20-13-14-20)30-24-12-6-5-11-22(23)24/h2-6,8-9,11-12,17,20-21,26H,7,10,13-16,18H2,1H3,(H,29,32)/t21-,26+/m1/s1
InChIKeyVXWSKORLJCKTON-RLWLMLJZSA-N
MW457.57 g/mol
LogP4.09
Rot. Bonds8

About methyl (2S,4R)-4-[(2-cyclopropylquinoline-4-carbonyl)amino]-1-(3-phenylpropyl)pyrrolidine-2-carboxylate

methyl (2S,4R)-4-[(2-cyclopropylquinoline-4-carbonyl)amino]-1-(3-phenylpropyl)pyrrolidine-2-carboxylate (PubChem CID 42436994) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is methyl (2S,4R)-4-[(2-cyclopropylquinoline-4-carbonyl)amino]-1-(3-phenylpropyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-[(2-cyclopropylquinoline-4-carbonyl)amino]-1-(3-phenylpropyl)pyrrolidine-2-carboxylate
PubChem CID42436994
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Namemethyl (2S,4R)-4-[(2-cyclopropylquinoline-4-carbonyl)amino]-1-(3-phenylpropyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(C3CC3)nc3ccccc23)CN1CCCc1ccccc1
InChIInChI=1S/C28H31N3O3/c1-34-28(33)26-16-21(18-31(26)15-7-10-19-8-3-2-4-9-19)29-27(32)23-17-25(20-13-14-20)30-24-12-6-5-11-22(23)24/h2-6,8-9,11-12,17,20-21,26H,7,10,13-16,18H2,1H3,(H,29,32)/t21-,26+/m1/s1
InChIKeyVXWSKORLJCKTON-RLWLMLJZSA-N
XLogP4.09
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S,4R)-4-[(2-methylquinoline-4-carbonyl)amino]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 42247219
methyl (2S,4S)-4-[(2-phenylquinoline-4-carbonyl)amino]-1-propan-2-ylpyrrolidine-2-carboxylate
CID 26320912
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-cyclopropylquinoline-4-carboxamide;dihydrochloride
CID 119456987
2-cyclopropyl-N-(2-methylpiperidin-4-yl)quinoline-4-carboxamide;dihydrochloride
CID 120598132
2-cyclopropyl-N-[2-(1-methylpyrazol-4-yl)ethyl]quinoline-4-carboxamide
CID 51083364
2-cyclopropyl-N-[(3-methoxyphenyl)methyl]quinoline-4-carboxamide
CID 9377696
2-cyclopropyl-N-[(3,4,5-trimethoxyphenyl)methyl]quinoline-4-carboxamide
CID 9483435
2-cyclopropylquinoline-4-carbonyl chloride;hydrochloride
CID 87334108
methyl (2S,4R)-1-[(4-fluorophenyl)methyl]-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate
CID 118757893
2-cyclopropyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]quinoline-4-carboxamide
CID 134036923
2-cyclopropyl-N-methylsulfonylquinoline-4-carboxamide
CID 146154924
2-cyclopropyl-N-(pyridin-4-ylmethyl)quinoline-4-carboxamide
CID 42537662

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[(2-cyclopropylquinoline-4-carbonyl)amino]-1-(3-phenylpropyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-[(2-cyclopropylquinoline-4-carbonyl)amino]-1-(3-phenylpropyl)pyrrolidine-2-carboxylate (CID 42436994) is methyl (2S,4R)-4-[(2-cyclopropylquinoline-4-carbonyl)amino]-1-(3-phenylpropyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-[(2-cyclopropylquinoline-4-carbonyl)amino]-1-(3-phenylpropyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-[(2-cyclopropylquinoline-4-carbonyl)amino]-1-(3-phenylpropyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(C3CC3)nc3ccccc23)CN1CCCc1ccccc1.
What is the InChIKey of methyl (2S,4R)-4-[(2-cyclopropylquinoline-4-carbonyl)amino]-1-(3-phenylpropyl)pyrrolidine-2-carboxylate?
The InChIKey is VXWSKORLJCKTON-RLWLMLJZSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-34-28(33)26-16-21(18-31(26)15-7-10-19-8-3-2-4-9-19)29-27(32)23-17-25(20-13-14-20)30-24-12-6-5-11-22(23)24/h2-6,8-9,11-12,17,20-21,26H,7,10,13-16,18H2,1H3,(H,29,32)/t21-,26+/m1/s1.
What are the key properties of methyl (2S,4R)-4-[(2-cyclopropylquinoline-4-carbonyl)amino]-1-(3-phenylpropyl)pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-[(2-cyclopropylquinoline-4-carbonyl)amino]-1-(3-phenylpropyl)pyrrolidine-2-carboxylate has a molecular weight of 457.57 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-[(2-cyclopropylquinoline-4-carbonyl)amino]-1-(3-phenylpropyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 42436994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).