8'-[5-(dimethylsulfamoylamino)-6-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]-7'-fluoro-3'-methyl-2'-oxo-3-phenoxyspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline];hydrochloride

C33H38ClFN6O5S — CID 167552988

About 8'-[5-(dimethylsulfamoylamino)-6-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]-7'-fluoro-3'-methyl-2'-oxo-3-phenoxyspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline];hydrochloride

8'-[5-(dimethylsulfamoylamino)-6-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]-7'-fluoro-3'-methyl-2'-oxo-3-phenoxyspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline];hydrochloride (PubChem CID 167552988) has the molecular formula C33H38ClFN6O5S and a molecular weight of 685.22 g/mol. Its IUPAC name is 8'-[5-(dimethylsulfamoylamino)-6-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]-7'-fluoro-3'-methyl-2'-oxo-3-phenoxyspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline];hydrochloride.

Molecular Properties

• Compound Name: 8'-[5-(dimethylsulfamoylamino)-6-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]-7'-fluoro-3'-methyl-2'-oxo-3-phenoxyspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline];hydrochloride
• PubChem CID: 167552988
• Molecular Formula: C33H38ClFN6O5S
• Molecular Weight: 685.22 g/mol
• Exact Mass: 684.23
• IUPAC Name: 8'-[5-(dimethylsulfamoylamino)-6-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]-7'-fluoro-3'-methyl-2'-oxo-3-phenoxyspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline];hydrochloride
• SMILES: CC(C)NCCOc1ncc(-c2cc3c4c(cnc3cc2F)N(C)C(=O)C42CC(Oc3ccccc3)C2)cc1NS(=O)(=O)N(C)C.Cl
• InChI: InChI=1S/C33H37FN6O5S.ClH/c1-20(2)35-11-12-44-31-28(38-46(42,43)39(3)4)13-21(18-37-31)24-14-25-27(15-26(24)34)36-19-29-30(25)33(32(41)40(29)5)16-23(17-33)45-22-9-7-6-8-10-22;/h6-10,13-15,18-20,23,35,38H,11-12,16-17H2,1-5H3;1H
• InChIKey: LDJAIMUDPREJAU-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 125.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.22
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8'-[5-(dimethylsulfamoylamino)-6-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]-7'-fluoro-3'-methyl-2'-oxo-3-phenoxyspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline];hydrochloride?

The IUPAC name of 8'-[5-(dimethylsulfamoylamino)-6-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]-7'-fluoro-3'-methyl-2'-oxo-3-phenoxyspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline];hydrochloride (CID 167552988) is 8'-[5-(dimethylsulfamoylamino)-6-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]-7'-fluoro-3'-methyl-2'-oxo-3-phenoxyspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline];hydrochloride.

What is the SMILES notation for 8'-[5-(dimethylsulfamoylamino)-6-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]-7'-fluoro-3'-methyl-2'-oxo-3-phenoxyspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline];hydrochloride?

The canonical SMILES for 8'-[5-(dimethylsulfamoylamino)-6-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]-7'-fluoro-3'-methyl-2'-oxo-3-phenoxyspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline];hydrochloride is CC(C)NCCOc1ncc(-c2cc3c4c(cnc3cc2F)N(C)C(=O)C42CC(Oc3ccccc3)C2)cc1NS(=O)(=O)N(C)C.Cl.

What is the InChIKey of 8'-[5-(dimethylsulfamoylamino)-6-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]-7'-fluoro-3'-methyl-2'-oxo-3-phenoxyspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline];hydrochloride?

The InChIKey is LDJAIMUDPREJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN6O5S.ClH/c1-20(2)35-11-12-44-31-28(38-46(42,43)39(3)4)13-21(18-37-31)24-14-25-27(15-26(24)34)36-19-29-30(25)33(32(41)40(29)5)16-23(17-33)45-22-9-7-6-8-10-22;/h6-10,13-15,18-20,23,35,38H,11-12,16-17H2,1-5H3;1H.

What are the key properties of 8'-[5-(dimethylsulfamoylamino)-6-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]-7'-fluoro-3'-methyl-2'-oxo-3-phenoxyspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline];hydrochloride?

8'-[5-(dimethylsulfamoylamino)-6-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]-7'-fluoro-3'-methyl-2'-oxo-3-phenoxyspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline];hydrochloride has a molecular weight of 685.22 g/mol, XLogP of 4.91, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8'-[5-(dimethylsulfamoylamino)-6-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]-7'-fluoro-3'-methyl-2'-oxo-3-phenoxyspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline];hydrochloride is sourced from PubChem (CID 167552988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).