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

C43H55ClN6O8S — CID 58289598

About 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)-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 58289598) has the molecular formula C43H55ClN6O8S and a molecular weight of 851.47 g/mol. Its IUPAC name is 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)-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: 58289598
• Molecular Formula: C43H55ClN6O8S
• Molecular Weight: 851.47 g/mol
• Exact Mass: 850.35
• IUPAC Name: 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(=O)N21)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C43H55ClN6O8S/c1-6-27-23-43(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/h6,10,12-14,22,25-29,32-33,37H,1,7-9,11,15-21,23-24H2,2-5H3,(H,47,53)/t27-,29-,32-,33+,37-,43-/m1/s1
• InChIKey: BJAVPCZYQHXNCD-TWFCBVGLSA-N
• XLogP: 5.45
• TPSA: 162.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	851.47
LogP ≤ 5	5.45
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)-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)-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 58289598) is 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)-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)-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(=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-(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 BJAVPCZYQHXNCD-TWFCBVGLSA-N. The full InChI is InChI=1S/C43H55ClN6O8S/c1-6-27-23-43(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/h6,10,12-14,22,25-29,32-33,37H,1,7-9,11,15-21,23-24H2,2-5H3,(H,47,53)/t27-,29-,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-(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)-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 851.47 g/mol, XLogP of 5.45, 16 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)-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 58289598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).