[(1S,5R)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-7-[[(3R)-4-methylmorpholin-3-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C39H52ClN7O7S — CID 129195785

About [(1S,5R)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-7-[[(3R)-4-methylmorpholin-3-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

[(1S,5R)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-7-[[(3R)-4-methylmorpholin-3-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 129195785) has the molecular formula C39H52ClN7O7S and a molecular weight of 798.41 g/mol. Its IUPAC name is [(1S,5R)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-7-[[(3R)-4-methylmorpholin-3-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(1S,5R)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-7-[[(3R)-4-methylmorpholin-3-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 129195785
• Molecular Formula: C39H52ClN7O7S
• Molecular Weight: 798.41 g/mol
• Exact Mass: 797.33
• IUPAC Name: [(1S,5R)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-7-[[(3R)-4-methylmorpholin-3-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)Nc1nc(-c2cc(OC3C[C@@H](C(N)=O)N(C(=O)[C@@H](NC(=O)OC4C[C@@H]5C[C@@H]5C4)C(C)(C)C)C3)c3ccc(OC[C@H]4COCCN4C)c(Cl)c3n2)cs1
• InChI: InChI=1S/C39H52ClN7O7S/c1-20(2)42-37-44-28(19-55-37)27-15-31(26-7-8-30(32(40)33(26)43-27)52-18-23-17-51-10-9-46(23)6)53-25-14-29(35(41)48)47(16-25)36(49)34(39(3,4)5)45-38(50)54-24-12-21-11-22(21)13-24/h7-8,15,19-25,29,34H,9-14,16-18H2,1-6H3,(H2,41,48)(H,42,44)(H,45,50)/t21-,22+,23-,24?,25?,29+,34-/m1/s1
• InChIKey: XSKLETXZKBYJTI-ARFXJJTCSA-N
• XLogP: 5.31
• TPSA: 170.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.41
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-7-[[(3R)-4-methylmorpholin-3-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of [(1S,5R)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-7-[[(3R)-4-methylmorpholin-3-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 129195785) is [(1S,5R)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-7-[[(3R)-4-methylmorpholin-3-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for [(1S,5R)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-7-[[(3R)-4-methylmorpholin-3-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for [(1S,5R)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-7-[[(3R)-4-methylmorpholin-3-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CC(C)Nc1nc(-c2cc(OC3C[C@@H](C(N)=O)N(C(=O)[C@@H](NC(=O)OC4C[C@@H]5C[C@@H]5C4)C(C)(C)C)C3)c3ccc(OC[C@H]4COCCN4C)c(Cl)c3n2)cs1.

What is the InChIKey of [(1S,5R)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-7-[[(3R)-4-methylmorpholin-3-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is XSKLETXZKBYJTI-ARFXJJTCSA-N. The full InChI is InChI=1S/C39H52ClN7O7S/c1-20(2)42-37-44-28(19-55-37)27-15-31(26-7-8-30(32(40)33(26)43-27)52-18-23-17-51-10-9-46(23)6)53-25-14-29(35(41)48)47(16-25)36(49)34(39(3,4)5)45-38(50)54-24-12-21-11-22(21)13-24/h7-8,15,19-25,29,34H,9-14,16-18H2,1-6H3,(H2,41,48)(H,42,44)(H,45,50)/t21-,22+,23-,24?,25?,29+,34-/m1/s1.

What are the key properties of [(1S,5R)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-7-[[(3R)-4-methylmorpholin-3-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

[(1S,5R)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-7-[[(3R)-4-methylmorpholin-3-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 798.41 g/mol, XLogP of 5.31, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5R)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[8-chloro-7-[[(3R)-4-methylmorpholin-3-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 129195785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).