5-ethyl-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-14'-[(4-methylthiophene-2-carbonyl)amino]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide

C42H51N5O8S2 — CID 123848728

About 5-ethyl-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-14'-[(4-methylthiophene-2-carbonyl)amino]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide

5-ethyl-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-14'-[(4-methylthiophene-2-carbonyl)amino]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide (PubChem CID 123848728) has the molecular formula C42H51N5O8S2 and a molecular weight of 818.03 g/mol. Its IUPAC name is 5-ethyl-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-14'-[(4-methylthiophene-2-carbonyl)amino]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide.

Molecular Properties

• Compound Name: 5-ethyl-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-14'-[(4-methylthiophene-2-carbonyl)amino]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide
• PubChem CID: 123848728
• Molecular Formula: C42H51N5O8S2
• Molecular Weight: 818.03 g/mol
• Exact Mass: 817.32
• IUPAC Name: 5-ethyl-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-14'-[(4-methylthiophene-2-carbonyl)amino]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide
• SMILES: CCc1nc2ccc(OC)cc2c2c1OC1(CC2)CC2C(=O)NC3(C(=O)NS(=O)(=O)C4(C)CC4)CC3C=CCCCCCC(NC(=O)c3cc(C)cs3)C(=O)N2C1
• InChI: InChI=1S/C42H51N5O8S2/c1-5-30-35-28(29-20-27(54-4)13-14-31(29)43-30)15-16-41(55-35)22-33-36(48)45-42(39(51)46-57(52,53)40(3)17-18-40)21-26(42)11-9-7-6-8-10-12-32(38(50)47(33)24-41)44-37(49)34-19-25(2)23-56-34/h9,11,13-14,19-20,23,26,32-33H,5-8,10,12,15-18,21-22,24H2,1-4H3,(H,44,49)(H,45,48)(H,46,51)
• InChIKey: XFKVRZZDQNMZSQ-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 173.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.03
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-14'-[(4-methylthiophene-2-carbonyl)amino]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide?

The IUPAC name of 5-ethyl-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-14'-[(4-methylthiophene-2-carbonyl)amino]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide (CID 123848728) is 5-ethyl-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-14'-[(4-methylthiophene-2-carbonyl)amino]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide.

What is the SMILES notation for 5-ethyl-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-14'-[(4-methylthiophene-2-carbonyl)amino]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide?

The canonical SMILES for 5-ethyl-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-14'-[(4-methylthiophene-2-carbonyl)amino]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide is CCc1nc2ccc(OC)cc2c2c1OC1(CC2)CC2C(=O)NC3(C(=O)NS(=O)(=O)C4(C)CC4)CC3C=CCCCCCC(NC(=O)c3cc(C)cs3)C(=O)N2C1.

What is the InChIKey of 5-ethyl-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-14'-[(4-methylthiophene-2-carbonyl)amino]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide?

The InChIKey is XFKVRZZDQNMZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51N5O8S2/c1-5-30-35-28(29-20-27(54-4)13-14-31(29)43-30)15-16-41(55-35)22-33-36(48)45-42(39(51)46-57(52,53)40(3)17-18-40)21-26(42)11-9-7-6-8-10-12-32(38(50)47(33)24-41)44-37(49)34-19-25(2)23-56-34/h9,11,13-14,19-20,23,26,32-33H,5-8,10,12,15-18,21-22,24H2,1-4H3,(H,44,49)(H,45,48)(H,46,51).

What are the key properties of 5-ethyl-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-14'-[(4-methylthiophene-2-carbonyl)amino]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide?

5-ethyl-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-14'-[(4-methylthiophene-2-carbonyl)amino]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide has a molecular weight of 818.03 g/mol, XLogP of 5.03, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-14'-[(4-methylthiophene-2-carbonyl)amino]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide is sourced from PubChem (CID 123848728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).