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

C45H62ClN3O9 — CID 158129285

About trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-(2-methylpropyl)-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-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-(2-methylpropyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid (PubChem CID 158129285) has the molecular formula C45H62ClN3O9 and a molecular weight of 824.46 g/mol. Its IUPAC name is trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-(2-methylpropyl)-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-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-(2-methylpropyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid
• PubChem CID: 158129285
• Molecular Formula: C45H62ClN3O9
• Molecular Weight: 824.46 g/mol
• Exact Mass: 823.42
• IUPAC Name: trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-(2-methylpropyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid
• SMILES: CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(CC(C)C)nc3c(Cl)c(OCCN4CCOCC4)ccc23)CN1C(=O)[C@@H](CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C45H62ClN3O9/c1-7-29-23-45(29,43(53)54)24-36(50)35-21-32(25-49(35)42(52)34(44(4,5)6)22-39(51)58-31-18-27-17-28(27)19-31)57-38-20-30(16-26(2)3)47-41-33(38)8-9-37(40(41)46)56-15-12-48-10-13-55-14-11-48/h8-9,20,26-29,31-32,34-35H,7,10-19,21-25H2,1-6H3,(H,53,54)/t27-,28+,29-,31?,32-,34-,35+,45-/m1/s1
• InChIKey: UZECQHPYPFHSFS-CGODVBNSSA-N
• XLogP: 7.00
• TPSA: 144.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.46
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-(2-methylpropyl)-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-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-(2-methylpropyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid (CID 158129285) is trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-(2-methylpropyl)-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-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-(2-methylpropyl)-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-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-(2-methylpropyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid is CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(CC(C)C)nc3c(Cl)c(OCCN4CCOCC4)ccc23)CN1C(=O)[C@@H](CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O.

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

The InChIKey is UZECQHPYPFHSFS-CGODVBNSSA-N. The full InChI is InChI=1S/C45H62ClN3O9/c1-7-29-23-45(29,43(53)54)24-36(50)35-21-32(25-49(35)42(52)34(44(4,5)6)22-39(51)58-31-18-27-17-28(27)19-31)57-38-20-30(16-26(2)3)47-41-33(38)8-9-37(40(41)46)56-15-12-48-10-13-55-14-11-48/h8-9,20,26-29,31-32,34-35H,7,10-19,21-25H2,1-6H3,(H,53,54)/t27-,28+,29-,31?,32-,34-,35+,45-/m1/s1.

What are the key properties of trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-(2-methylpropyl)-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-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-(2-methylpropyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid has a molecular weight of 824.46 g/mol, XLogP of 7.00, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-(2-methylpropyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 158129285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).