3'-methyl-2'-oxo-8'-[6-(3-pyrrolidin-1-ylpropoxy)-5-[1-(sulfinatoamino)cyclopropyl]-3-pyridinyl]spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]

C30H34N5O4S- — CID 170169925

About 3'-methyl-2'-oxo-8'-[6-(3-pyrrolidin-1-ylpropoxy)-5-[1-(sulfinatoamino)cyclopropyl]-3-pyridinyl]spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]

3'-methyl-2'-oxo-8'-[6-(3-pyrrolidin-1-ylpropoxy)-5-[1-(sulfinatoamino)cyclopropyl]-3-pyridinyl]spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline] (PubChem CID 170169925) has the molecular formula C30H34N5O4S- and a molecular weight of 560.70 g/mol. Its IUPAC name is 3'-methyl-2'-oxo-8'-[6-(3-pyrrolidin-1-ylpropoxy)-5-[1-(sulfinatoamino)cyclopropyl]-3-pyridinyl]spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline].

Molecular Properties

• Compound Name: 3'-methyl-2'-oxo-8'-[6-(3-pyrrolidin-1-ylpropoxy)-5-[1-(sulfinatoamino)cyclopropyl]-3-pyridinyl]spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]
• PubChem CID: 170169925
• Molecular Formula: C30H34N5O4S-
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.23
• IUPAC Name: 3'-methyl-2'-oxo-8'-[6-(3-pyrrolidin-1-ylpropoxy)-5-[1-(sulfinatoamino)cyclopropyl]-3-pyridinyl]spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]
• SMILES: CN1C(=O)C2(CCC2)c2c1cnc1ccc(-c3cnc(OCCCN4CCCC4)c(C4(NS(=O)[O-])CC4)c3)cc21
• InChI: InChI=1S/C30H35N5O4S/c1-34-25-19-31-24-7-6-20(16-22(24)26(25)29(28(34)36)8-4-9-29)21-17-23(30(10-11-30)33-40(37)38)27(32-18-21)39-15-5-14-35-12-2-3-13-35/h6-7,16-19,33H,2-5,8-15H2,1H3,(H,37,38)/p-1
• InChIKey: GHBUZDDIIFAODK-UHFFFAOYSA-M
• XLogP: 3.93
• TPSA: 110.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3'-methyl-2'-oxo-8'-[6-(3-pyrrolidin-1-ylpropoxy)-5-[1-(sulfinatoamino)cyclopropyl]-3-pyridinyl]spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]?

The IUPAC name of 3'-methyl-2'-oxo-8'-[6-(3-pyrrolidin-1-ylpropoxy)-5-[1-(sulfinatoamino)cyclopropyl]-3-pyridinyl]spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline] (CID 170169925) is 3'-methyl-2'-oxo-8'-[6-(3-pyrrolidin-1-ylpropoxy)-5-[1-(sulfinatoamino)cyclopropyl]-3-pyridinyl]spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline].

What is the SMILES notation for 3'-methyl-2'-oxo-8'-[6-(3-pyrrolidin-1-ylpropoxy)-5-[1-(sulfinatoamino)cyclopropyl]-3-pyridinyl]spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]?

The canonical SMILES for 3'-methyl-2'-oxo-8'-[6-(3-pyrrolidin-1-ylpropoxy)-5-[1-(sulfinatoamino)cyclopropyl]-3-pyridinyl]spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline] is CN1C(=O)C2(CCC2)c2c1cnc1ccc(-c3cnc(OCCCN4CCCC4)c(C4(NS(=O)[O-])CC4)c3)cc21.

What is the InChIKey of 3'-methyl-2'-oxo-8'-[6-(3-pyrrolidin-1-ylpropoxy)-5-[1-(sulfinatoamino)cyclopropyl]-3-pyridinyl]spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]?

The InChIKey is GHBUZDDIIFAODK-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H35N5O4S/c1-34-25-19-31-24-7-6-20(16-22(24)26(25)29(28(34)36)8-4-9-29)21-17-23(30(10-11-30)33-40(37)38)27(32-18-21)39-15-5-14-35-12-2-3-13-35/h6-7,16-19,33H,2-5,8-15H2,1H3,(H,37,38)/p-1.

What are the key properties of 3'-methyl-2'-oxo-8'-[6-(3-pyrrolidin-1-ylpropoxy)-5-[1-(sulfinatoamino)cyclopropyl]-3-pyridinyl]spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]?

3'-methyl-2'-oxo-8'-[6-(3-pyrrolidin-1-ylpropoxy)-5-[1-(sulfinatoamino)cyclopropyl]-3-pyridinyl]spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline] has a molecular weight of 560.70 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-methyl-2'-oxo-8'-[6-(3-pyrrolidin-1-ylpropoxy)-5-[1-(sulfinatoamino)cyclopropyl]-3-pyridinyl]spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline] is sourced from PubChem (CID 170169925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).