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

C87H112Cl2N12O16S2 — CID 158288944

About trans-(1R,2S)-1-[2-[(1R,3S,6R,8aR)-6-tert-butyl-1-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(3-propan-2-ylpyrazol-1-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)-1-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxy-5-oxo-6-propan-2-yl-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-tert-butyl-1-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(3-propan-2-ylpyrazol-1-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)-1-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxy-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (PubChem CID 158288944) has the molecular formula C87H112Cl2N12O16S2 and a molecular weight of 1716.96 g/mol. Its IUPAC name is trans-(1R,2S)-1-[2-[(1R,3S,6R,8aR)-6-tert-butyl-1-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(3-propan-2-ylpyrazol-1-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)-1-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxy-5-oxo-6-propan-2-yl-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-tert-butyl-1-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(3-propan-2-ylpyrazol-1-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)-1-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxy-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• PubChem CID: 158288944
• Molecular Formula: C87H112Cl2N12O16S2
• Molecular Weight: 1716.96 g/mol
• Exact Mass: 1714.71
• IUPAC Name: trans-(1R,2S)-1-[2-[(1R,3S,6R,8aR)-6-tert-butyl-1-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(3-propan-2-ylpyrazol-1-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)-1-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxy-5-oxo-6-propan-2-yl-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(-n3ccc(C(C)C)n3)nc3c(Cl)c(OCCN4CCOCC4)ccc23)[C@H]2CC[C@H](C(C)(C)C)C(=O)N21)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-n3ccc(C(C)C)n3)nc3c(Cl)c(OCCN4CCOCC4)ccc23)[C@H]2CC[C@H](C(C)C)C(=O)N21)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C44H57ClN6O8S.C43H55ClN6O8S/c1-7-27-24-44(27,42(54)48-60(55,56)28-8-9-28)25-34(52)33-22-37(32-12-11-30(43(4,5)6)41(53)51(32)33)59-36-23-38(50-15-14-31(47-50)26(2)3)46-40-29(36)10-13-35(39(40)45)58-21-18-49-16-19-57-20-17-49;1-6-27-23-43(27,42(53)47-59(54,55)28-7-8-28)24-34(51)33-21-37(32-11-9-29(25(2)3)41(52)50(32)33)58-36-22-38(49-14-13-31(46-49)26(4)5)45-40-30(36)10-12-35(39(40)44)57-20-17-48-15-18-56-19-16-48/h7,10,13-15,23,26-28,30,32-33,37H,1,8-9,11-12,16-22,24-25H2,2-6H3,(H,48,54);6,10,12-14,22,25-29,32-33,37H,1,7-9,11,15-21,23-24H2,2-5H3,(H,47,53)/t27-,30+,32-,33+,37-,44-;27-,29-,32-,33+,37-,43-/m11/s1
• InChIKey: GLCVYNOLISXGJV-OWGLFZEMSA-N
• XLogP: 11.29
• TPSA: 324.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 31
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1716.96
LogP ≤ 5	11.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

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-tert-butyl-1-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(3-propan-2-ylpyrazol-1-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)-1-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxy-5-oxo-6-propan-2-yl-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-tert-butyl-1-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(3-propan-2-ylpyrazol-1-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)-1-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxy-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (CID 158288944) is trans-(1R,2S)-1-[2-[(1R,3S,6R,8aR)-6-tert-butyl-1-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(3-propan-2-ylpyrazol-1-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)-1-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxy-5-oxo-6-propan-2-yl-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-tert-butyl-1-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(3-propan-2-ylpyrazol-1-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)-1-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxy-5-oxo-6-propan-2-yl-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-tert-butyl-1-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(3-propan-2-ylpyrazol-1-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)-1-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxy-5-oxo-6-propan-2-yl-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(-n3ccc(C(C)C)n3)nc3c(Cl)c(OCCN4CCOCC4)ccc23)[C@H]2CC[C@H](C(C)(C)C)C(=O)N21)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-n3ccc(C(C)C)n3)nc3c(Cl)c(OCCN4CCOCC4)ccc23)[C@H]2CC[C@H](C(C)C)C(=O)N21)C(=O)NS(=O)(=O)C1CC1.

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

The InChIKey is GLCVYNOLISXGJV-OWGLFZEMSA-N. The full InChI is InChI=1S/C44H57ClN6O8S.C43H55ClN6O8S/c1-7-27-24-44(27,42(54)48-60(55,56)28-8-9-28)25-34(52)33-22-37(32-12-11-30(43(4,5)6)41(53)51(32)33)59-36-23-38(50-15-14-31(47-50)26(2)3)46-40-29(36)10-13-35(39(40)45)58-21-18-49-16-19-57-20-17-49;1-6-27-23-43(27,42(53)47-59(54,55)28-7-8-28)24-34(51)33-21-37(32-11-9-29(25(2)3)41(52)50(32)33)58-36-22-38(49-14-13-31(46-49)26(4)5)45-40-30(36)10-12-35(39(40)44)57-20-17-48-15-18-56-19-16-48/h7,10,13-15,23,26-28,30,32-33,37H,1,8-9,11-12,16-22,24-25H2,2-6H3,(H,48,54);6,10,12-14,22,25-29,32-33,37H,1,7-9,11,15-21,23-24H2,2-5H3,(H,47,53)/t27-,30+,32-,33+,37-,44-;27-,29-,32-,33+,37-,43-/m11/s1.

What are the key properties of trans-(1R,2S)-1-[2-[(1R,3S,6R,8aR)-6-tert-butyl-1-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(3-propan-2-ylpyrazol-1-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)-1-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxy-5-oxo-6-propan-2-yl-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-tert-butyl-1-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(3-propan-2-ylpyrazol-1-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)-1-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxy-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 1716.96 g/mol, XLogP of 11.29, 31 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-1-[2-[(1R,3S,6R,8aR)-6-tert-butyl-1-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(3-propan-2-ylpyrazol-1-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)-1-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxy-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 158288944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).