cyclopentyl N-[5-ethyl-4'-[hydroxy-[(1-methylcyclopropyl)sulfonylamino]methyl]-9-methoxy-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate

C42H57N5O9S — CID 123147672

About cyclopentyl N-[5-ethyl-4'-[hydroxy-[(1-methylcyclopropyl)sulfonylamino]methyl]-9-methoxy-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate

cyclopentyl N-[5-ethyl-4'-[hydroxy-[(1-methylcyclopropyl)sulfonylamino]methyl]-9-methoxy-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate (PubChem CID 123147672) has the molecular formula C42H57N5O9S and a molecular weight of 808.01 g/mol. Its IUPAC name is cyclopentyl N-[5-ethyl-4'-[hydroxy-[(1-methylcyclopropyl)sulfonylamino]methyl]-9-methoxy-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate.

Molecular Properties

• Compound Name: cyclopentyl N-[5-ethyl-4'-[hydroxy-[(1-methylcyclopropyl)sulfonylamino]methyl]-9-methoxy-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
• PubChem CID: 123147672
• Molecular Formula: C42H57N5O9S
• Molecular Weight: 808.01 g/mol
• Exact Mass: 807.39
• IUPAC Name: cyclopentyl N-[5-ethyl-4'-[hydroxy-[(1-methylcyclopropyl)sulfonylamino]methyl]-9-methoxy-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
• SMILES: CCc1nc2ccc(OC)cc2c2c1OC1(CC2)CC2C(=O)NC3(C(O)NS(=O)(=O)C4(C)CC4)CC3C=CCCCCCC(NC(=O)OC3CCCC3)C(=O)N2C1
• InChI: InChI=1S/C42H57N5O9S/c1-4-31-35-29(30-22-28(54-3)16-17-32(30)43-31)18-19-41(56-35)24-34-36(48)45-42(38(50)46-57(52,53)40(2)20-21-40)23-26(42)12-8-6-5-7-9-15-33(37(49)47(34)25-41)44-39(51)55-27-13-10-11-14-27/h8,12,16-17,22,26-27,33-34,38,46,50H,4-7,9-11,13-15,18-21,23-25H2,1-3H3,(H,44,51)(H,45,48)
• InChIKey: VHYQUNAEENFHEX-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 185.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	808.01
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[5-ethyl-4'-[hydroxy-[(1-methylcyclopropyl)sulfonylamino]methyl]-9-methoxy-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate?

The IUPAC name of cyclopentyl N-[5-ethyl-4'-[hydroxy-[(1-methylcyclopropyl)sulfonylamino]methyl]-9-methoxy-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate (CID 123147672) is cyclopentyl N-[5-ethyl-4'-[hydroxy-[(1-methylcyclopropyl)sulfonylamino]methyl]-9-methoxy-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate.

What is the SMILES notation for cyclopentyl N-[5-ethyl-4'-[hydroxy-[(1-methylcyclopropyl)sulfonylamino]methyl]-9-methoxy-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate?

The canonical SMILES for cyclopentyl N-[5-ethyl-4'-[hydroxy-[(1-methylcyclopropyl)sulfonylamino]methyl]-9-methoxy-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate is CCc1nc2ccc(OC)cc2c2c1OC1(CC2)CC2C(=O)NC3(C(O)NS(=O)(=O)C4(C)CC4)CC3C=CCCCCCC(NC(=O)OC3CCCC3)C(=O)N2C1.

What is the InChIKey of cyclopentyl N-[5-ethyl-4'-[hydroxy-[(1-methylcyclopropyl)sulfonylamino]methyl]-9-methoxy-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate?

The InChIKey is VHYQUNAEENFHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H57N5O9S/c1-4-31-35-29(30-22-28(54-3)16-17-32(30)43-31)18-19-41(56-35)24-34-36(48)45-42(38(50)46-57(52,53)40(2)20-21-40)23-26(42)12-8-6-5-7-9-15-33(37(49)47(34)25-41)44-39(51)55-27-13-10-11-14-27/h8,12,16-17,22,26-27,33-34,38,46,50H,4-7,9-11,13-15,18-21,23-25H2,1-3H3,(H,44,51)(H,45,48).

What are the key properties of cyclopentyl N-[5-ethyl-4'-[hydroxy-[(1-methylcyclopropyl)sulfonylamino]methyl]-9-methoxy-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate?

cyclopentyl N-[5-ethyl-4'-[hydroxy-[(1-methylcyclopropyl)sulfonylamino]methyl]-9-methoxy-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate has a molecular weight of 808.01 g/mol, XLogP of 4.69, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[5-ethyl-4'-[hydroxy-[(1-methylcyclopropyl)sulfonylamino]methyl]-9-methoxy-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate is sourced from PubChem (CID 123147672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).