(1'S,3R,4'R,6'S,7'Z,14'S)-14'-[bis(2-cyclopentylethyl)amino]-5-methyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide

C49H68N4O6S — CID 158068760

About (1'S,3R,4'R,6'S,7'Z,14'S)-14'-[bis(2-cyclopentylethyl)amino]-5-methyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[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'S)-14'-[bis(2-cyclopentylethyl)amino]-5-methyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide (PubChem CID 158068760) has the molecular formula C49H68N4O6S and a molecular weight of 841.17 g/mol. Its IUPAC name is (1'S,3R,4'R,6'S,7'Z,14'S)-14'-[bis(2-cyclopentylethyl)amino]-5-methyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[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'S)-14'-[bis(2-cyclopentylethyl)amino]-5-methyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide
• PubChem CID: 158068760
• Molecular Formula: C49H68N4O6S
• Molecular Weight: 841.17 g/mol
• Exact Mass: 840.49
• IUPAC Name: (1'S,3R,4'R,6'S,7'Z,14'S)-14'-[bis(2-cyclopentylethyl)amino]-5-methyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[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](N(CCC3CCCC3)CCC3CCCC3)C(=O)N2C1
• InChI: InChI=1S/C49H68N4O6S/c1-34-44-39(38-19-12-13-20-40(38)50-34)22-25-48(59-44)31-42-43(54)32-49(46(56)51-60(57,58)47(2)26-27-47)30-37(49)18-6-4-3-5-7-21-41(45(55)53(42)33-48)52(28-23-35-14-8-9-15-35)29-24-36-16-10-11-17-36/h6,12-13,18-20,35-37,41-42H,3-5,7-11,14-17,21-33H2,1-2H3,(H,51,56)/b18-6-/t37-,41+,42+,48-,49-/m1/s1
• InChIKey: FLOHDTHJTZGRMY-XKYLPVFBSA-N
• XLogP: 8.52
• TPSA: 125.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.17
LogP ≤ 5	8.52
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'S)-14'-[bis(2-cyclopentylethyl)amino]-5-methyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[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'S)-14'-[bis(2-cyclopentylethyl)amino]-5-methyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide (CID 158068760) is (1'S,3R,4'R,6'S,7'Z,14'S)-14'-[bis(2-cyclopentylethyl)amino]-5-methyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[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'S)-14'-[bis(2-cyclopentylethyl)amino]-5-methyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[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'S)-14'-[bis(2-cyclopentylethyl)amino]-5-methyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[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](N(CCC3CCCC3)CCC3CCCC3)C(=O)N2C1.

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

The InChIKey is FLOHDTHJTZGRMY-XKYLPVFBSA-N. The full InChI is InChI=1S/C49H68N4O6S/c1-34-44-39(38-19-12-13-20-40(38)50-34)22-25-48(59-44)31-42-43(54)32-49(46(56)51-60(57,58)47(2)26-27-47)30-37(49)18-6-4-3-5-7-21-41(45(55)53(42)33-48)52(28-23-35-14-8-9-15-35)29-24-36-16-10-11-17-36/h6,12-13,18-20,35-37,41-42H,3-5,7-11,14-17,21-33H2,1-2H3,(H,51,56)/b18-6-/t37-,41+,42+,48-,49-/m1/s1.

What are the key properties of (1'S,3R,4'R,6'S,7'Z,14'S)-14'-[bis(2-cyclopentylethyl)amino]-5-methyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[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'S)-14'-[bis(2-cyclopentylethyl)amino]-5-methyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[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 841.17 g/mol, XLogP of 8.52, 10 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'S)-14'-[bis(2-cyclopentylethyl)amino]-5-methyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[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 158068760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).