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-7-(2-methoxyethoxy)-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-methyl (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-7-(2-methoxyethoxy)-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate

C91H120Cl2N8O18 — CID 159651016

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-7-(2-methoxyethoxy)-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-methyl (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-7-(2-methoxyethoxy)-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate

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-7-(2-methoxyethoxy)-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-methyl (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-7-(2-methoxyethoxy)-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate (PubChem CID 159651016) has the molecular formula C91H120Cl2N8O18 and a molecular weight of 1684.90 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-7-(2-methoxyethoxy)-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-methyl (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-7-(2-methoxyethoxy)-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate.

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-7-(2-methoxyethoxy)-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-methyl (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-7-(2-methoxyethoxy)-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate
• PubChem CID: 159651016
• Molecular Formula: C91H120Cl2N8O18
• Molecular Weight: 1684.90 g/mol
• Exact Mass: 1682.81
• 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-7-(2-methoxyethoxy)-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-methyl (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-7-(2-methoxyethoxy)-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate
• SMILES: CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-n3ccc(CC(C)C)n3)nc3c(Cl)c(OCCOC)ccc23)CN1C(=O)[C@@H](CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-n3ccc(CC(C)C)n3)nc3c(Cl)c(OCCOC)ccc23)CN1C(=O)[C@@H](CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)OC
• InChI: InChI=1S/C46H61ClN4O9.C45H59ClN4O9/c1-9-29-23-46(29,44(55)57-8)24-36(52)35-20-32(25-50(35)43(54)34(45(4,5)6)21-40(53)60-31-18-27-17-28(27)19-31)59-38-22-39(51-13-12-30(49-51)16-26(2)3)48-42-33(38)10-11-37(41(42)47)58-15-14-56-7;1-8-28-22-45(28,43(54)55)23-35(51)34-19-31(24-49(34)42(53)33(44(4,5)6)20-39(52)59-30-17-26-16-27(26)18-30)58-37-21-38(50-12-11-29(48-50)15-25(2)3)47-41-32(37)9-10-36(40(41)46)57-14-13-56-7/h10-13,22,26-29,31-32,34-35H,9,14-21,23-25H2,1-8H3;9-12,21,25-28,30-31,33-34H,8,13-20,22-24H2,1-7H3,(H,54,55)/t27-,28+,29-,31?,32-,34-,35+,46-;26-,27+,28-,30?,31-,33-,34+,45-/m11/s1
• InChIKey: MROMCJDXHGFWQH-GZUYRSHUSA-N
• XLogP: 15.09
• TPSA: 307.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 36
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1684.90
LogP ≤ 5	15.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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-7-(2-methoxyethoxy)-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-methyl (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-7-(2-methoxyethoxy)-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate?

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-7-(2-methoxyethoxy)-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-methyl (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-7-(2-methoxyethoxy)-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate (CID 159651016) 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-7-(2-methoxyethoxy)-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-methyl (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-7-(2-methoxyethoxy)-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate.

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-7-(2-methoxyethoxy)-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-methyl (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-7-(2-methoxyethoxy)-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate?

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-7-(2-methoxyethoxy)-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-methyl (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-7-(2-methoxyethoxy)-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate is CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-n3ccc(CC(C)C)n3)nc3c(Cl)c(OCCOC)ccc23)CN1C(=O)[C@@H](CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-n3ccc(CC(C)C)n3)nc3c(Cl)c(OCCOC)ccc23)CN1C(=O)[C@@H](CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)OC.

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-7-(2-methoxyethoxy)-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-methyl (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-7-(2-methoxyethoxy)-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate?

The InChIKey is MROMCJDXHGFWQH-GZUYRSHUSA-N. The full InChI is InChI=1S/C46H61ClN4O9.C45H59ClN4O9/c1-9-29-23-46(29,44(55)57-8)24-36(52)35-20-32(25-50(35)43(54)34(45(4,5)6)21-40(53)60-31-18-27-17-28(27)19-31)59-38-22-39(51-13-12-30(49-51)16-26(2)3)48-42-33(38)10-11-37(41(42)47)58-15-14-56-7;1-8-28-22-45(28,43(54)55)23-35(51)34-19-31(24-49(34)42(53)33(44(4,5)6)20-39(52)59-30-17-26-16-27(26)18-30)58-37-21-38(50-12-11-29(48-50)15-25(2)3)47-41-32(37)9-10-36(40(41)46)57-14-13-56-7/h10-13,22,26-29,31-32,34-35H,9,14-21,23-25H2,1-8H3;9-12,21,25-28,30-31,33-34H,8,13-20,22-24H2,1-7H3,(H,54,55)/t27-,28+,29-,31?,32-,34-,35+,46-;26-,27+,28-,30?,31-,33-,34+,45-/m11/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-7-(2-methoxyethoxy)-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-methyl (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-7-(2-methoxyethoxy)-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate?

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-7-(2-methoxyethoxy)-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-methyl (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-7-(2-methoxyethoxy)-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate has a molecular weight of 1684.90 g/mol, XLogP of 15.09, 36 rotatable bonds, 1 hydrogen bond donors, and 23 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-7-(2-methoxyethoxy)-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-methyl (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-7-(2-methoxyethoxy)-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate is sourced from PubChem (CID 159651016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).