(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxo-14'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide

C41H52N4O7S — CID 159541293

About (1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxo-14'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide

(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxo-14'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide (PubChem CID 159541293) has the molecular formula C41H52N4O7S and a molecular weight of 744.95 g/mol. Its IUPAC name is (1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxo-14'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide.

Molecular Properties

• Compound Name: (1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxo-14'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide
• PubChem CID: 159541293
• Molecular Formula: C41H52N4O7S
• Molecular Weight: 744.95 g/mol
• Exact Mass: 744.36
• IUPAC Name: (1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxo-14'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide
• SMILES: Cc1nc2ccccc2c2c1O[C@]1(CC2)C[C@H]2C(=O)C[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCC[C@H](CC(=O)N3CCCC3)C(=O)N2C1
• InChI: InChI=1S/C41H52N4O7S/c1-27-36-31(30-14-8-9-15-32(30)42-27)16-17-40(52-36)24-33-34(46)25-41(38(49)43-53(50,51)39(2)18-19-39)23-29(41)13-7-5-3-4-6-12-28(37(48)45(33)26-40)22-35(47)44-20-10-11-21-44/h7-9,13-15,28-29,33H,3-6,10-12,16-26H2,1-2H3,(H,43,49)/b13-7-/t28-,29-,33+,40-,41-/m1/s1
• InChIKey: QZKRXYFHBVWWJS-JUZJDSJYSA-N
• XLogP: 5.32
• TPSA: 143.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.95
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxo-14'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide?

The IUPAC name of (1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxo-14'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide (CID 159541293) is (1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxo-14'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide.

What is the SMILES notation for (1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxo-14'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide?

The canonical SMILES for (1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxo-14'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide is Cc1nc2ccccc2c2c1O[C@]1(CC2)C[C@H]2C(=O)C[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCC[C@H](CC(=O)N3CCCC3)C(=O)N2C1.

What is the InChIKey of (1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxo-14'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide?

The InChIKey is QZKRXYFHBVWWJS-JUZJDSJYSA-N. The full InChI is InChI=1S/C41H52N4O7S/c1-27-36-31(30-14-8-9-15-32(30)42-27)16-17-40(52-36)24-33-34(46)25-41(38(49)43-53(50,51)39(2)18-19-39)23-29(41)13-7-5-3-4-6-12-28(37(48)45(33)26-40)22-35(47)44-20-10-11-21-44/h7-9,13-15,28-29,33H,3-6,10-12,16-26H2,1-2H3,(H,43,49)/b13-7-/t28-,29-,33+,40-,41-/m1/s1.

What are the key properties of (1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxo-14'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide?

(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxo-14'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide has a molecular weight of 744.95 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxo-14'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide is sourced from PubChem (CID 159541293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).