trans-(1R,2S)-1-[2-[(3S,6S,8R,8aR)-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-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

C42H52ClN5O9S2 — CID 58289633

About trans-(1R,2S)-1-[2-[(3S,6S,8R,8aR)-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-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

trans-(1R,2S)-1-[2-[(3S,6S,8R,8aR)-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-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (PubChem CID 58289633) has the molecular formula C42H52ClN5O9S2 and a molecular weight of 870.49 g/mol. Its IUPAC name is trans-(1R,2S)-1-[2-[(3S,6S,8R,8aR)-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-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2S)-1-[2-[(3S,6S,8R,8aR)-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-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• PubChem CID: 58289633
• Molecular Formula: C42H52ClN5O9S2
• Molecular Weight: 870.49 g/mol
• Exact Mass: 869.29
• IUPAC Name: trans-(1R,2S)-1-[2-[(3S,6S,8R,8aR)-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-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-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]2CO[C@@H](C(C)C)C(=O)N21)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C42H52ClN5O9S2/c1-6-25-19-42(25,41(51)46-59(52,53)26-7-8-26)20-32(49)30-18-35(31-21-56-38(24(4)5)40(50)48(30)31)57-34-17-28(39-45-29(22-58-39)23(2)3)44-37-27(34)9-10-33(36(37)43)55-16-13-47-11-14-54-15-12-47/h6,9-10,17,22-26,30-31,35,38H,1,7-8,11-16,18-21H2,2-5H3,(H,46,51)/t25-,30+,31-,35-,38+,42-/m1/s1
• InChIKey: OVDKKQVININLLN-OTLCMHNCSA-N
• XLogP: 5.38
• TPSA: 166.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.49
LogP ≤ 5	5.38
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-[(3S,6S,8R,8aR)-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-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2S)-1-[2-[(3S,6S,8R,8aR)-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-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (CID 58289633) is trans-(1R,2S)-1-[2-[(3S,6S,8R,8aR)-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-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2S)-1-[2-[(3S,6S,8R,8aR)-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-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2S)-1-[2-[(3S,6S,8R,8aR)-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-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-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]2CO[C@@H](C(C)C)C(=O)N21)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of trans-(1R,2S)-1-[2-[(3S,6S,8R,8aR)-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-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The InChIKey is OVDKKQVININLLN-OTLCMHNCSA-N. The full InChI is InChI=1S/C42H52ClN5O9S2/c1-6-25-19-42(25,41(51)46-59(52,53)26-7-8-26)20-32(49)30-18-35(31-21-56-38(24(4)5)40(50)48(30)31)57-34-17-28(39-45-29(22-58-39)23(2)3)44-37-27(34)9-10-33(36(37)43)55-16-13-47-11-14-54-15-12-47/h6,9-10,17,22-26,30-31,35,38H,1,7-8,11-16,18-21H2,2-5H3,(H,46,51)/t25-,30+,31-,35-,38+,42-/m1/s1.

What are the key properties of trans-(1R,2S)-1-[2-[(3S,6S,8R,8aR)-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-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

trans-(1R,2S)-1-[2-[(3S,6S,8R,8aR)-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-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 870.49 g/mol, XLogP of 5.38, 16 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-[(3S,6S,8R,8aR)-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-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 58289633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).