trans-(1R,2S)-1-[2-[(1R,3S,6R,8aR)-6-[(2S)-butan-2-yl]-1-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

C44H56ClN5O8S2 — CID 58289629

About trans-(1R,2S)-1-[2-[(1R,3S,6R,8aR)-6-[(2S)-butan-2-yl]-1-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

trans-(1R,2S)-1-[2-[(1R,3S,6R,8aR)-6-[(2S)-butan-2-yl]-1-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (PubChem CID 58289629) has the molecular formula C44H56ClN5O8S2 and a molecular weight of 882.55 g/mol. Its IUPAC name is trans-(1R,2S)-1-[2-[(1R,3S,6R,8aR)-6-[(2S)-butan-2-yl]-1-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2S)-1-[2-[(1R,3S,6R,8aR)-6-[(2S)-butan-2-yl]-1-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• PubChem CID: 58289629
• Molecular Formula: C44H56ClN5O8S2
• Molecular Weight: 882.55 g/mol
• Exact Mass: 881.33
• IUPAC Name: trans-(1R,2S)-1-[2-[(1R,3S,6R,8aR)-6-[(2S)-butan-2-yl]-1-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• SMILES: C=C[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]2CC[C@H]([C@@H](C)CC)C(=O)N21)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C44H56ClN5O8S2/c1-6-26(5)29-10-12-33-38(21-34(50(33)42(29)52)35(51)23-44(22-27(44)7-2)43(53)48-60(54,55)28-8-9-28)58-37-20-31(41-47-32(24-59-41)25(3)4)46-40-30(37)11-13-36(39(40)45)57-19-16-49-14-17-56-18-15-49/h7,11,13,20,24-29,33-34,38H,2,6,8-10,12,14-19,21-23H2,1,3-5H3,(H,48,53)/t26-,27+,29+,33+,34-,38+,44+/m0/s1
• InChIKey: HJJBGPWFFTTZEO-DSMRLTDISA-N
• XLogP: 6.78
• TPSA: 157.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.55
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-[2-[(1R,3S,6R,8aR)-6-[(2S)-butan-2-yl]-1-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2S)-1-[2-[(1R,3S,6R,8aR)-6-[(2S)-butan-2-yl]-1-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (CID 58289629) is trans-(1R,2S)-1-[2-[(1R,3S,6R,8aR)-6-[(2S)-butan-2-yl]-1-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2S)-1-[2-[(1R,3S,6R,8aR)-6-[(2S)-butan-2-yl]-1-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2S)-1-[2-[(1R,3S,6R,8aR)-6-[(2S)-butan-2-yl]-1-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is C=C[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]2CC[C@H]([C@@H](C)CC)C(=O)N21)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of trans-(1R,2S)-1-[2-[(1R,3S,6R,8aR)-6-[(2S)-butan-2-yl]-1-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The InChIKey is HJJBGPWFFTTZEO-DSMRLTDISA-N. The full InChI is InChI=1S/C44H56ClN5O8S2/c1-6-26(5)29-10-12-33-38(21-34(50(33)42(29)52)35(51)23-44(22-27(44)7-2)43(53)48-60(54,55)28-8-9-28)58-37-20-31(41-47-32(24-59-41)25(3)4)46-40-30(37)11-13-36(39(40)45)57-19-16-49-14-17-56-18-15-49/h7,11,13,20,24-29,33-34,38H,2,6,8-10,12,14-19,21-23H2,1,3-5H3,(H,48,53)/t26-,27+,29+,33+,34-,38+,44+/m0/s1.

What are the key properties of trans-(1R,2S)-1-[2-[(1R,3S,6R,8aR)-6-[(2S)-butan-2-yl]-1-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

trans-(1R,2S)-1-[2-[(1R,3S,6R,8aR)-6-[(2S)-butan-2-yl]-1-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 882.55 g/mol, XLogP of 6.78, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-1-[2-[(1R,3S,6R,8aR)-6-[(2S)-butan-2-yl]-1-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 58289629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).