trans-ethyl (1R,2S)-1-[[(2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-propan-2-ylcyclopropane-1-carboxylate

C30H37ClN4O5S — CID 163990684

About trans-ethyl (1R,2S)-1-[[(2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-propan-2-ylcyclopropane-1-carboxylate

trans-ethyl (1R,2S)-1-[[(2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-propan-2-ylcyclopropane-1-carboxylate (PubChem CID 163990684) has the molecular formula C30H37ClN4O5S and a molecular weight of 601.17 g/mol. Its IUPAC name is trans-ethyl (1R,2S)-1-[[(2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-propan-2-ylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-ethyl (1R,2S)-1-[[(2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-propan-2-ylcyclopropane-1-carboxylate
• PubChem CID: 163990684
• Molecular Formula: C30H37ClN4O5S
• Molecular Weight: 601.17 g/mol
• Exact Mass: 600.22
• IUPAC Name: trans-ethyl (1R,2S)-1-[[(2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-propan-2-ylcyclopropane-1-carboxylate
• SMILES: CCOC(=O)[C@@]1(NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4nc(C(C)C)cs4)nc4c(Cl)c(OC)ccc34)CN2)C[C@H]1C(C)C
• InChI: InChI=1S/C30H37ClN4O5S/c1-7-39-29(37)30(12-19(30)15(2)3)35-27(36)20-10-17(13-32-20)40-24-11-21(28-34-22(14-41-28)16(4)5)33-26-18(24)8-9-23(38-6)25(26)31/h8-9,11,14-17,19-20,32H,7,10,12-13H2,1-6H3,(H,35,36)/t17-,19+,20+,30-/m1/s1
• InChIKey: UAJLEIXVGGYMBC-XJXAPJMZSA-N
• XLogP: 5.35
• TPSA: 111.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.17
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2S)-1-[[(2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-propan-2-ylcyclopropane-1-carboxylate?

The IUPAC name of trans-ethyl (1R,2S)-1-[[(2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-propan-2-ylcyclopropane-1-carboxylate (CID 163990684) is trans-ethyl (1R,2S)-1-[[(2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-propan-2-ylcyclopropane-1-carboxylate.

What is the SMILES notation for trans-ethyl (1R,2S)-1-[[(2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-propan-2-ylcyclopropane-1-carboxylate?

The canonical SMILES for trans-ethyl (1R,2S)-1-[[(2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-propan-2-ylcyclopropane-1-carboxylate is CCOC(=O)[C@@]1(NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4nc(C(C)C)cs4)nc4c(Cl)c(OC)ccc34)CN2)C[C@H]1C(C)C.

What is the InChIKey of trans-ethyl (1R,2S)-1-[[(2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-propan-2-ylcyclopropane-1-carboxylate?

The InChIKey is UAJLEIXVGGYMBC-XJXAPJMZSA-N. The full InChI is InChI=1S/C30H37ClN4O5S/c1-7-39-29(37)30(12-19(30)15(2)3)35-27(36)20-10-17(13-32-20)40-24-11-21(28-34-22(14-41-28)16(4)5)33-26-18(24)8-9-23(38-6)25(26)31/h8-9,11,14-17,19-20,32H,7,10,12-13H2,1-6H3,(H,35,36)/t17-,19+,20+,30-/m1/s1.

What are the key properties of trans-ethyl (1R,2S)-1-[[(2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-propan-2-ylcyclopropane-1-carboxylate?

trans-ethyl (1R,2S)-1-[[(2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-propan-2-ylcyclopropane-1-carboxylate has a molecular weight of 601.17 g/mol, XLogP of 5.35, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for trans-ethyl (1R,2S)-1-[[(2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-propan-2-ylcyclopropane-1-carboxylate is sourced from PubChem (CID 163990684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).