prop-1-en-2-yl (2S,4R)-4-(7-chloroquinolin-4-yl)oxy-2-[[(1S,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate

C26H28ClN3O6 — CID 67561619

IUPACprop-1-en-2-yl (2S,4R)-4-(7-chloroquinolin-4-yl)oxy-2-[[(1S,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESC=C[C@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H](Oc2ccnc3cc(Cl)ccc23)CN1C(=O)OC(=C)C)C(=O)OCC
InChIInChI=1S/C26H28ClN3O6/c1-5-16-13-26(16,24(32)34-6-2)29-23(31)21-12-18(14-30(21)25(33)35-15(3)4)36-22-9-10-28-20-11-17(27)7-8-19(20)22/h5,7-11,16,18,21H,1,3,6,12-14H2,2,4H3,(H,29,31)/t16-,18+,21-,26-/m0/s1
InChIKeyCHPVDZYFFNHPBI-KMMRWVGVSA-N
MW513.98 g/mol
LogP4.00
Rot. Bonds8

About prop-1-en-2-yl (2S,4R)-4-(7-chloroquinolin-4-yl)oxy-2-[[(1S,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate

prop-1-en-2-yl (2S,4R)-4-(7-chloroquinolin-4-yl)oxy-2-[[(1S,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 67561619) has the molecular formula C26H28ClN3O6 and a molecular weight of 513.98 g/mol. Its IUPAC name is prop-1-en-2-yl (2S,4R)-4-(7-chloroquinolin-4-yl)oxy-2-[[(1S,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-1-en-2-yl (2S,4R)-4-(7-chloroquinolin-4-yl)oxy-2-[[(1S,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID67561619
Molecular FormulaC26H28ClN3O6
Molecular Weight513.98 g/mol
Exact Mass513.17
IUPAC Nameprop-1-en-2-yl (2S,4R)-4-(7-chloroquinolin-4-yl)oxy-2-[[(1S,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESC=C[C@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H](Oc2ccnc3cc(Cl)ccc23)CN1C(=O)OC(=C)C)C(=O)OCC
InChIInChI=1S/C26H28ClN3O6/c1-5-16-13-26(16,24(32)34-6-2)29-23(31)21-12-18(14-30(21)25(33)35-15(3)4)36-22-9-10-28-20-11-17(27)7-8-19(20)22/h5,7-11,16,18,21H,1,3,6,12-14H2,2,4H3,(H,29,31)/t16-,18+,21-,26-/m0/s1
InChIKeyCHPVDZYFFNHPBI-KMMRWVGVSA-N
XLogP4.00
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.98
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,4R)-4-(7-chloroquinolin-4-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 59997122
tert-butyl (2S)-4-(7-chloroquinolin-4-yl)oxy-2-[[(1S,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 58683482
trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxyquinolin-4-yl)oxy-1-prop-1-en-2-yloxycarbonylpyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 89229118
tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-1-carboxylate;molecular hydrogen
CID 142833799
tert-butyl (2S,4R)-4-(7-chloroquinolin-4-yl)oxy-2-[[(1R,2R)-1-ethoxycarbonyl-2-methylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 129082532
sodium 4-[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate
CID 59997154
trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(prop-1-en-2-yloxycarbonylamino)butanoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 89229092
(2S)-2-amino-3,3-dimethylbutanoic acid;cyclopentyl carbonochloridate;(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoic acid;trans-(1R,2S)-1-[[(2S,4R)-4-(7-chloroquinolin-4-yl)oxy-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-(7-chloroquinolin-4-yl)oxy-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-(7-chloroquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;dihydrochloride
CID 160681242
tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(2-cyclobutylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-1-carboxylate;trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 159685625
cyclopentyl N-[(2S)-1-[(2S,4R)-4-(7-chloroquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethenyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 67562474
cyclopentyl N-[(2S)-1-[(2S,4R)-4-(7-chloroquinolin-4-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 59997143
tert-butyl (2S,4R)-2-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[2-(2-amino-1,3-thiazol-4-yl)-7-methylquinolin-4-yl]oxypyrrolidine-1-carboxylate
CID 58680694

Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl (2S,4R)-4-(7-chloroquinolin-4-yl)oxy-2-[[(1S,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of prop-1-en-2-yl (2S,4R)-4-(7-chloroquinolin-4-yl)oxy-2-[[(1S,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate (CID 67561619) is prop-1-en-2-yl (2S,4R)-4-(7-chloroquinolin-4-yl)oxy-2-[[(1S,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-1-en-2-yl (2S,4R)-4-(7-chloroquinolin-4-yl)oxy-2-[[(1S,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for prop-1-en-2-yl (2S,4R)-4-(7-chloroquinolin-4-yl)oxy-2-[[(1S,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate is C=C[C@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H](Oc2ccnc3cc(Cl)ccc23)CN1C(=O)OC(=C)C)C(=O)OCC.
What is the InChIKey of prop-1-en-2-yl (2S,4R)-4-(7-chloroquinolin-4-yl)oxy-2-[[(1S,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is CHPVDZYFFNHPBI-KMMRWVGVSA-N. The full InChI is InChI=1S/C26H28ClN3O6/c1-5-16-13-26(16,24(32)34-6-2)29-23(31)21-12-18(14-30(21)25(33)35-15(3)4)36-22-9-10-28-20-11-17(27)7-8-19(20)22/h5,7-11,16,18,21H,1,3,6,12-14H2,2,4H3,(H,29,31)/t16-,18+,21-,26-/m0/s1.
What are the key properties of prop-1-en-2-yl (2S,4R)-4-(7-chloroquinolin-4-yl)oxy-2-[[(1S,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate?
prop-1-en-2-yl (2S,4R)-4-(7-chloroquinolin-4-yl)oxy-2-[[(1S,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 513.98 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl (2S,4R)-4-(7-chloroquinolin-4-yl)oxy-2-[[(1S,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67561619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).