trans-(1R,2R)-1-[2-[(3R,6S,8R,8aR)-2-acetyl-8-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-4-oxo-3-propan-2-yl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide

C44H57ClN6O9S2 — CID 58289666

About trans-(1R,2R)-1-[2-[(3R,6S,8R,8aR)-2-acetyl-8-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-4-oxo-3-propan-2-yl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide

trans-(1R,2R)-1-[2-[(3R,6S,8R,8aR)-2-acetyl-8-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-4-oxo-3-propan-2-yl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide (PubChem CID 58289666) has the molecular formula C44H57ClN6O9S2 and a molecular weight of 913.56 g/mol. Its IUPAC name is trans-(1R,2R)-1-[2-[(3R,6S,8R,8aR)-2-acetyl-8-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-4-oxo-3-propan-2-yl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2R)-1-[2-[(3R,6S,8R,8aR)-2-acetyl-8-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-4-oxo-3-propan-2-yl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide
• PubChem CID: 58289666
• Molecular Formula: C44H57ClN6O9S2
• Molecular Weight: 913.56 g/mol
• Exact Mass: 912.33
• IUPAC Name: trans-(1R,2R)-1-[2-[(3R,6S,8R,8aR)-2-acetyl-8-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-4-oxo-3-propan-2-yl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide
• SMILES: CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(Cl)c(OCCN4CCOCC4)ccc23)[C@H]2CN(C(C)=O)[C@H](C(C)C)C(=O)N21)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C44H57ClN6O9S2/c1-7-27-20-44(27,43(55)48-62(56,57)28-8-9-28)21-34(53)32-19-37(33-22-50(26(6)52)40(25(4)5)42(54)51(32)33)60-36-18-30(41-47-31(23-61-41)24(2)3)46-39-29(36)10-11-35(38(39)45)59-17-14-49-12-15-58-16-13-49/h10-11,18,23-25,27-28,32-33,37,40H,7-9,12-17,19-22H2,1-6H3,(H,48,55)/t27-,32+,33-,37-,40-,44-/m1/s1
• InChIKey: XSPHCMWQJMNTLQ-GHWNFLKRSA-N
• XLogP: 5.43
• TPSA: 177.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.56
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-[2-[(3R,6S,8R,8aR)-2-acetyl-8-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-4-oxo-3-propan-2-yl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2R)-1-[2-[(3R,6S,8R,8aR)-2-acetyl-8-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-4-oxo-3-propan-2-yl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide (CID 58289666) is trans-(1R,2R)-1-[2-[(3R,6S,8R,8aR)-2-acetyl-8-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-4-oxo-3-propan-2-yl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2R)-1-[2-[(3R,6S,8R,8aR)-2-acetyl-8-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-4-oxo-3-propan-2-yl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2R)-1-[2-[(3R,6S,8R,8aR)-2-acetyl-8-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-4-oxo-3-propan-2-yl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide is CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(Cl)c(OCCN4CCOCC4)ccc23)[C@H]2CN(C(C)=O)[C@H](C(C)C)C(=O)N21)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of trans-(1R,2R)-1-[2-[(3R,6S,8R,8aR)-2-acetyl-8-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-4-oxo-3-propan-2-yl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide?

The InChIKey is XSPHCMWQJMNTLQ-GHWNFLKRSA-N. The full InChI is InChI=1S/C44H57ClN6O9S2/c1-7-27-20-44(27,43(55)48-62(56,57)28-8-9-28)21-34(53)32-19-37(33-22-50(26(6)52)40(25(4)5)42(54)51(32)33)60-36-18-30(41-47-31(23-61-41)24(2)3)46-39-29(36)10-11-35(38(39)45)59-17-14-49-12-15-58-16-13-49/h10-11,18,23-25,27-28,32-33,37,40H,7-9,12-17,19-22H2,1-6H3,(H,48,55)/t27-,32+,33-,37-,40-,44-/m1/s1.

What are the key properties of trans-(1R,2R)-1-[2-[(3R,6S,8R,8aR)-2-acetyl-8-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-4-oxo-3-propan-2-yl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide?

trans-(1R,2R)-1-[2-[(3R,6S,8R,8aR)-2-acetyl-8-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-4-oxo-3-propan-2-yl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide has a molecular weight of 913.56 g/mol, XLogP of 5.43, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-1-[2-[(3R,6S,8R,8aR)-2-acetyl-8-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-4-oxo-3-propan-2-yl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide is sourced from PubChem (CID 58289666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).