trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-ethoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid

C43H58ClN3O10 — CID 158118814

About trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-ethoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid

trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-ethoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid (PubChem CID 158118814) has the molecular formula C43H58ClN3O10 and a molecular weight of 812.40 g/mol. Its IUPAC name is trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-ethoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-ethoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid
• PubChem CID: 158118814
• Molecular Formula: C43H58ClN3O10
• Molecular Weight: 812.40 g/mol
• Exact Mass: 811.38
• IUPAC Name: trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-ethoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid
• SMILES: CCOc1cc(O[C@@H]2C[C@@H](C(=O)C[C@]3(C(=O)O)C[C@H]3CC)N(C(=O)[C@@H](CC(=O)OC3C[C@@H]4C[C@@H]4C3)C(C)(C)C)C2)c2ccc(OCCN3CCOCC3)c(Cl)c2n1
• InChI: InChI=1S/C43H58ClN3O10/c1-6-27-22-43(27,41(51)52)23-33(48)32-19-29(24-47(32)40(50)31(42(3,4)5)20-37(49)57-28-17-25-16-26(25)18-28)56-35-21-36(54-7-2)45-39-30(35)8-9-34(38(39)44)55-15-12-46-10-13-53-14-11-46/h8-9,21,25-29,31-32H,6-7,10-20,22-24H2,1-5H3,(H,51,52)/t25-,26+,27-,28?,29-,31-,32+,43-/m1/s1
• InChIKey: JIFMOUPSSGIJLI-NGEYITMOSA-N
• XLogP: 6.20
• TPSA: 154.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.40
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-ethoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-ethoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid (CID 158118814) is trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-ethoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-ethoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-ethoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid is CCOc1cc(O[C@@H]2C[C@@H](C(=O)C[C@]3(C(=O)O)C[C@H]3CC)N(C(=O)[C@@H](CC(=O)OC3C[C@@H]4C[C@@H]4C3)C(C)(C)C)C2)c2ccc(OCCN3CCOCC3)c(Cl)c2n1.

What is the InChIKey of trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-ethoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid?

The InChIKey is JIFMOUPSSGIJLI-NGEYITMOSA-N. The full InChI is InChI=1S/C43H58ClN3O10/c1-6-27-22-43(27,41(51)52)23-33(48)32-19-29(24-47(32)40(50)31(42(3,4)5)20-37(49)57-28-17-25-16-26(25)18-28)56-35-21-36(54-7-2)45-39-30(35)8-9-34(38(39)44)55-15-12-46-10-13-53-14-11-46/h8-9,21,25-29,31-32H,6-7,10-20,22-24H2,1-5H3,(H,51,52)/t25-,26+,27-,28?,29-,31-,32+,43-/m1/s1.

What are the key properties of trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-ethoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid?

trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-ethoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid has a molecular weight of 812.40 g/mol, XLogP of 6.20, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-ethoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 158118814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).