(1R,3aS,6R)-3-[8-chloro-7-(2-methoxyethoxy)-2-(6-propan-2-yl-2-pyridinyl)quinolin-4-yl]oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-6-propan-2-yl-1,2,3,3a,4,5,6,7a-octahydroindene-1-carboxamide

C42H51ClN4O8S — CID 71593278

About (1R,3aS,6R)-3-[8-chloro-7-(2-methoxyethoxy)-2-(6-propan-2-yl-2-pyridinyl)quinolin-4-yl]oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-6-propan-2-yl-1,2,3,3a,4,5,6,7a-octahydroindene-1-carboxamide

(1R,3aS,6R)-3-[8-chloro-7-(2-methoxyethoxy)-2-(6-propan-2-yl-2-pyridinyl)quinolin-4-yl]oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-6-propan-2-yl-1,2,3,3a,4,5,6,7a-octahydroindene-1-carboxamide (PubChem CID 71593278) has the molecular formula C42H51ClN4O8S and a molecular weight of 807.41 g/mol. Its IUPAC name is (1R,3aS,6R)-3-[8-chloro-7-(2-methoxyethoxy)-2-(6-propan-2-yl-2-pyridinyl)quinolin-4-yl]oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-6-propan-2-yl-1,2,3,3a,4,5,6,7a-octahydroindene-1-carboxamide.

Molecular Properties

• Compound Name: (1R,3aS,6R)-3-[8-chloro-7-(2-methoxyethoxy)-2-(6-propan-2-yl-2-pyridinyl)quinolin-4-yl]oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-6-propan-2-yl-1,2,3,3a,4,5,6,7a-octahydroindene-1-carboxamide
• PubChem CID: 71593278
• Molecular Formula: C42H51ClN4O8S
• Molecular Weight: 807.41 g/mol
• Exact Mass: 806.31
• IUPAC Name: (1R,3aS,6R)-3-[8-chloro-7-(2-methoxyethoxy)-2-(6-propan-2-yl-2-pyridinyl)quinolin-4-yl]oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-6-propan-2-yl-1,2,3,3a,4,5,6,7a-octahydroindene-1-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CC(Oc2cc(-c3cccc(C(C)C)n3)nc3c(Cl)c(OCCOC)ccc23)[C@H]2CC[C@H](C(C)C)C(=O)C21)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C42H51ClN4O8S/c1-7-24-21-42(24,41(50)47-56(51,52)25-11-12-25)46-40(49)29-19-34(27-14-13-26(22(2)3)39(48)36(27)29)55-35-20-32(31-10-8-9-30(44-31)23(4)5)45-38-28(35)15-16-33(37(38)43)54-18-17-53-6/h7-10,15-16,20,22-27,29,34,36H,1,11-14,17-19,21H2,2-6H3,(H,46,49)(H,47,50)/t24-,26-,27-,29-,34?,36?,42-/m1/s1
• InChIKey: UTVYJSUVYWGSPQ-FWJHDLFASA-N
• XLogP: 6.40
• TPSA: 162.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.41
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,6R)-3-[8-chloro-7-(2-methoxyethoxy)-2-(6-propan-2-yl-2-pyridinyl)quinolin-4-yl]oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-6-propan-2-yl-1,2,3,3a,4,5,6,7a-octahydroindene-1-carboxamide?

The IUPAC name of (1R,3aS,6R)-3-[8-chloro-7-(2-methoxyethoxy)-2-(6-propan-2-yl-2-pyridinyl)quinolin-4-yl]oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-6-propan-2-yl-1,2,3,3a,4,5,6,7a-octahydroindene-1-carboxamide (CID 71593278) is (1R,3aS,6R)-3-[8-chloro-7-(2-methoxyethoxy)-2-(6-propan-2-yl-2-pyridinyl)quinolin-4-yl]oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-6-propan-2-yl-1,2,3,3a,4,5,6,7a-octahydroindene-1-carboxamide.

What is the SMILES notation for (1R,3aS,6R)-3-[8-chloro-7-(2-methoxyethoxy)-2-(6-propan-2-yl-2-pyridinyl)quinolin-4-yl]oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-6-propan-2-yl-1,2,3,3a,4,5,6,7a-octahydroindene-1-carboxamide?

The canonical SMILES for (1R,3aS,6R)-3-[8-chloro-7-(2-methoxyethoxy)-2-(6-propan-2-yl-2-pyridinyl)quinolin-4-yl]oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-6-propan-2-yl-1,2,3,3a,4,5,6,7a-octahydroindene-1-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CC(Oc2cc(-c3cccc(C(C)C)n3)nc3c(Cl)c(OCCOC)ccc23)[C@H]2CC[C@H](C(C)C)C(=O)C21)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,3aS,6R)-3-[8-chloro-7-(2-methoxyethoxy)-2-(6-propan-2-yl-2-pyridinyl)quinolin-4-yl]oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-6-propan-2-yl-1,2,3,3a,4,5,6,7a-octahydroindene-1-carboxamide?

The InChIKey is UTVYJSUVYWGSPQ-FWJHDLFASA-N. The full InChI is InChI=1S/C42H51ClN4O8S/c1-7-24-21-42(24,41(50)47-56(51,52)25-11-12-25)46-40(49)29-19-34(27-14-13-26(22(2)3)39(48)36(27)29)55-35-20-32(31-10-8-9-30(44-31)23(4)5)45-38-28(35)15-16-33(37(38)43)54-18-17-53-6/h7-10,15-16,20,22-27,29,34,36H,1,11-14,17-19,21H2,2-6H3,(H,46,49)(H,47,50)/t24-,26-,27-,29-,34?,36?,42-/m1/s1.

What are the key properties of (1R,3aS,6R)-3-[8-chloro-7-(2-methoxyethoxy)-2-(6-propan-2-yl-2-pyridinyl)quinolin-4-yl]oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-6-propan-2-yl-1,2,3,3a,4,5,6,7a-octahydroindene-1-carboxamide?

(1R,3aS,6R)-3-[8-chloro-7-(2-methoxyethoxy)-2-(6-propan-2-yl-2-pyridinyl)quinolin-4-yl]oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-6-propan-2-yl-1,2,3,3a,4,5,6,7a-octahydroindene-1-carboxamide has a molecular weight of 807.41 g/mol, XLogP of 6.40, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,6R)-3-[8-chloro-7-(2-methoxyethoxy)-2-(6-propan-2-yl-2-pyridinyl)quinolin-4-yl]oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-6-propan-2-yl-1,2,3,3a,4,5,6,7a-octahydroindene-1-carboxamide is sourced from PubChem (CID 71593278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).