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

C43H54ClN5O9S2 — CID 58289668

About trans-(1R,2S)-1-[2-[(1R,3S,6R,8aR)-1-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-6-[(1R)-1-methoxyethyl]-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)-1-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-6-[(1R)-1-methoxyethyl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (PubChem CID 58289668) has the molecular formula C43H54ClN5O9S2 and a molecular weight of 884.52 g/mol. Its IUPAC name is trans-(1R,2S)-1-[2-[(1R,3S,6R,8aR)-1-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-6-[(1R)-1-methoxyethyl]-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)-1-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-6-[(1R)-1-methoxyethyl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• PubChem CID: 58289668
• Molecular Formula: C43H54ClN5O9S2
• Molecular Weight: 884.52 g/mol
• Exact Mass: 883.31
• IUPAC Name: trans-(1R,2S)-1-[2-[(1R,3S,6R,8aR)-1-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-6-[(1R)-1-methoxyethyl]-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)OC)C(=O)N21)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C43H54ClN5O9S2/c1-6-26-21-43(26,42(52)47-60(53,54)27-7-8-27)22-34(50)33-20-37(32-11-9-28(25(4)55-5)41(51)49(32)33)58-36-19-30(40-46-31(23-59-40)24(2)3)45-39-29(36)10-12-35(38(39)44)57-18-15-48-13-16-56-17-14-48/h6,10,12,19,23-28,32-33,37H,1,7-9,11,13-18,20-22H2,2-5H3,(H,47,52)/t25-,26-,28-,32-,33+,37-,43-/m1/s1
• InChIKey: MNWOATYKVKIHJH-HOCWYQJUSA-N
• XLogP: 5.77
• TPSA: 166.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.52
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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)-1-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-6-[(1R)-1-methoxyethyl]-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)-1-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-6-[(1R)-1-methoxyethyl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (CID 58289668) is trans-(1R,2S)-1-[2-[(1R,3S,6R,8aR)-1-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-6-[(1R)-1-methoxyethyl]-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)-1-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-6-[(1R)-1-methoxyethyl]-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)-1-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-6-[(1R)-1-methoxyethyl]-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)OC)C(=O)N21)C(=O)NS(=O)(=O)C1CC1.

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

The InChIKey is MNWOATYKVKIHJH-HOCWYQJUSA-N. The full InChI is InChI=1S/C43H54ClN5O9S2/c1-6-26-21-43(26,42(52)47-60(53,54)27-7-8-27)22-34(50)33-20-37(32-11-9-28(25(4)55-5)41(51)49(32)33)58-36-19-30(40-46-31(23-59-40)24(2)3)45-39-29(36)10-12-35(38(39)44)57-18-15-48-13-16-56-17-14-48/h6,10,12,19,23-28,32-33,37H,1,7-9,11,13-18,20-22H2,2-5H3,(H,47,52)/t25-,26-,28-,32-,33+,37-,43-/m1/s1.

What are the key properties of trans-(1R,2S)-1-[2-[(1R,3S,6R,8aR)-1-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-6-[(1R)-1-methoxyethyl]-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)-1-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-6-[(1R)-1-methoxyethyl]-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 884.52 g/mol, XLogP of 5.77, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-1-[2-[(1R,3S,6R,8aR)-1-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-6-[(1R)-1-methoxyethyl]-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 58289668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).