(1'S,3R,4'R,7'S,8'Z,15'S)-5-methyl-N-(1-methylcyclopropyl)sulfonyl-15'-[(6-methyl-2-pyridinyl)amino]-2',16'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-4'-carboxamide

C41H50N6O6S — CID 144571000

About (1'S,3R,4'R,7'S,8'Z,15'S)-5-methyl-N-(1-methylcyclopropyl)sulfonyl-15'-[(6-methyl-2-pyridinyl)amino]-2',16'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-4'-carboxamide

(1'S,3R,4'R,7'S,8'Z,15'S)-5-methyl-N-(1-methylcyclopropyl)sulfonyl-15'-[(6-methyl-2-pyridinyl)amino]-2',16'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-4'-carboxamide (PubChem CID 144571000) has the molecular formula C41H50N6O6S and a molecular weight of 754.95 g/mol. Its IUPAC name is (1'S,3R,4'R,7'S,8'Z,15'S)-5-methyl-N-(1-methylcyclopropyl)sulfonyl-15'-[(6-methyl-2-pyridinyl)amino]-2',16'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-4'-carboxamide.

Molecular Properties

• Compound Name: (1'S,3R,4'R,7'S,8'Z,15'S)-5-methyl-N-(1-methylcyclopropyl)sulfonyl-15'-[(6-methyl-2-pyridinyl)amino]-2',16'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-4'-carboxamide
• PubChem CID: 144571000
• Molecular Formula: C41H50N6O6S
• Molecular Weight: 754.95 g/mol
• Exact Mass: 754.35
• IUPAC Name: (1'S,3R,4'R,7'S,8'Z,15'S)-5-methyl-N-(1-methylcyclopropyl)sulfonyl-15'-[(6-methyl-2-pyridinyl)amino]-2',16'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-4'-carboxamide
• SMILES: Cc1cccc(N[C@H]2CCCCC/C=C\[C@@H]3CC[C@@]3(C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)[C@@H]3C[C@]4(CCc5c(c(C)nc6ccccc56)O4)CN3C2=O)n1
• InChI: InChI=1S/C41H50N6O6S/c1-26-12-11-17-34(42-26)44-32-16-8-6-4-5-7-13-28-18-21-41(28,38(50)46-54(51,52)39(3)22-23-39)45-36(48)33-24-40(25-47(33)37(32)49)20-19-30-29-14-9-10-15-31(29)43-27(2)35(30)53-40/h7,9-15,17,28,32-33H,4-6,8,16,18-25H2,1-3H3,(H,42,44)(H,45,48)(H,46,50)/b13-7-/t28-,32+,33+,40-,41-/m1/s1
• InChIKey: MHOWJZDHZVVISN-DGQISSHJSA-N
• XLogP: 5.18
• TPSA: 159.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.95
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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,7'S,8'Z,15'S)-5-methyl-N-(1-methylcyclopropyl)sulfonyl-15'-[(6-methyl-2-pyridinyl)amino]-2',16'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-4'-carboxamide?

The IUPAC name of (1'S,3R,4'R,7'S,8'Z,15'S)-5-methyl-N-(1-methylcyclopropyl)sulfonyl-15'-[(6-methyl-2-pyridinyl)amino]-2',16'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-4'-carboxamide (CID 144571000) is (1'S,3R,4'R,7'S,8'Z,15'S)-5-methyl-N-(1-methylcyclopropyl)sulfonyl-15'-[(6-methyl-2-pyridinyl)amino]-2',16'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-4'-carboxamide.

What is the SMILES notation for (1'S,3R,4'R,7'S,8'Z,15'S)-5-methyl-N-(1-methylcyclopropyl)sulfonyl-15'-[(6-methyl-2-pyridinyl)amino]-2',16'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-4'-carboxamide?

The canonical SMILES for (1'S,3R,4'R,7'S,8'Z,15'S)-5-methyl-N-(1-methylcyclopropyl)sulfonyl-15'-[(6-methyl-2-pyridinyl)amino]-2',16'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-4'-carboxamide is Cc1cccc(N[C@H]2CCCCC/C=C\[C@@H]3CC[C@@]3(C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)[C@@H]3C[C@]4(CCc5c(c(C)nc6ccccc56)O4)CN3C2=O)n1.

What is the InChIKey of (1'S,3R,4'R,7'S,8'Z,15'S)-5-methyl-N-(1-methylcyclopropyl)sulfonyl-15'-[(6-methyl-2-pyridinyl)amino]-2',16'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-4'-carboxamide?

The InChIKey is MHOWJZDHZVVISN-DGQISSHJSA-N. The full InChI is InChI=1S/C41H50N6O6S/c1-26-12-11-17-34(42-26)44-32-16-8-6-4-5-7-13-28-18-21-41(28,38(50)46-54(51,52)39(3)22-23-39)45-36(48)33-24-40(25-47(33)37(32)49)20-19-30-29-14-9-10-15-31(29)43-27(2)35(30)53-40/h7,9-15,17,28,32-33H,4-6,8,16,18-25H2,1-3H3,(H,42,44)(H,45,48)(H,46,50)/b13-7-/t28-,32+,33+,40-,41-/m1/s1.

What are the key properties of (1'S,3R,4'R,7'S,8'Z,15'S)-5-methyl-N-(1-methylcyclopropyl)sulfonyl-15'-[(6-methyl-2-pyridinyl)amino]-2',16'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-4'-carboxamide?

(1'S,3R,4'R,7'S,8'Z,15'S)-5-methyl-N-(1-methylcyclopropyl)sulfonyl-15'-[(6-methyl-2-pyridinyl)amino]-2',16'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-4'-carboxamide has a molecular weight of 754.95 g/mol, XLogP of 5.18, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,3R,4'R,7'S,8'Z,15'S)-5-methyl-N-(1-methylcyclopropyl)sulfonyl-15'-[(6-methyl-2-pyridinyl)amino]-2',16'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-4'-carboxamide is sourced from PubChem (CID 144571000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).