[(1R,5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S,4R)-2-carbamoyl-4-[8-chloro-2-(1H-imidazol-2-ylsulfanyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C36H46ClN7O7S — CID 129195733

About [(1R,5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S,4R)-2-carbamoyl-4-[8-chloro-2-(1H-imidazol-2-ylsulfanyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

[(1R,5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S,4R)-2-carbamoyl-4-[8-chloro-2-(1H-imidazol-2-ylsulfanyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 129195733) has the molecular formula C36H46ClN7O7S and a molecular weight of 756.33 g/mol. Its IUPAC name is [(1R,5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S,4R)-2-carbamoyl-4-[8-chloro-2-(1H-imidazol-2-ylsulfanyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(1R,5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S,4R)-2-carbamoyl-4-[8-chloro-2-(1H-imidazol-2-ylsulfanyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 129195733
• Molecular Formula: C36H46ClN7O7S
• Molecular Weight: 756.33 g/mol
• Exact Mass: 755.29
• IUPAC Name: [(1R,5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S,4R)-2-carbamoyl-4-[8-chloro-2-(1H-imidazol-2-ylsulfanyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)(C)[C@H](NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(=O)N1C[C@H](Oc2cc(Sc3ncc[nH]3)nc3c(Cl)c(OCCN4CCOCC4)ccc23)C[C@H]1C(N)=O
• InChI: InChI=1S/C36H46ClN7O7S/c1-36(2,3)31(42-35(47)51-22-15-20-14-21(20)16-22)33(46)44-19-23(17-25(44)32(38)45)50-27-18-28(52-34-39-6-7-40-34)41-30-24(27)4-5-26(29(30)37)49-13-10-43-8-11-48-12-9-43/h4-7,18,20-23,25,31H,8-17,19H2,1-3H3,(H2,38,45)(H,39,40)(H,42,47)/t20-,21+,22?,23-,25+,31-/m1/s1
• InChIKey: YLUCQWCOAFZAOH-WDXSIEKKSA-N
• XLogP: 4.25
• TPSA: 174.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.33
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S,4R)-2-carbamoyl-4-[8-chloro-2-(1H-imidazol-2-ylsulfanyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of [(1R,5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S,4R)-2-carbamoyl-4-[8-chloro-2-(1H-imidazol-2-ylsulfanyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 129195733) is [(1R,5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S,4R)-2-carbamoyl-4-[8-chloro-2-(1H-imidazol-2-ylsulfanyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for [(1R,5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S,4R)-2-carbamoyl-4-[8-chloro-2-(1H-imidazol-2-ylsulfanyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for [(1R,5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S,4R)-2-carbamoyl-4-[8-chloro-2-(1H-imidazol-2-ylsulfanyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CC(C)(C)[C@H](NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(=O)N1C[C@H](Oc2cc(Sc3ncc[nH]3)nc3c(Cl)c(OCCN4CCOCC4)ccc23)C[C@H]1C(N)=O.

What is the InChIKey of [(1R,5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S,4R)-2-carbamoyl-4-[8-chloro-2-(1H-imidazol-2-ylsulfanyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is YLUCQWCOAFZAOH-WDXSIEKKSA-N. The full InChI is InChI=1S/C36H46ClN7O7S/c1-36(2,3)31(42-35(47)51-22-15-20-14-21(20)16-22)33(46)44-19-23(17-25(44)32(38)45)50-27-18-28(52-34-39-6-7-40-34)41-30-24(27)4-5-26(29(30)37)49-13-10-43-8-11-48-12-9-43/h4-7,18,20-23,25,31H,8-17,19H2,1-3H3,(H2,38,45)(H,39,40)(H,42,47)/t20-,21+,22?,23-,25+,31-/m1/s1.

What are the key properties of [(1R,5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S,4R)-2-carbamoyl-4-[8-chloro-2-(1H-imidazol-2-ylsulfanyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

[(1R,5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S,4R)-2-carbamoyl-4-[8-chloro-2-(1H-imidazol-2-ylsulfanyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 756.33 g/mol, XLogP of 4.25, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S,4R)-2-carbamoyl-4-[8-chloro-2-(1H-imidazol-2-ylsulfanyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 129195733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).