7'-chloro-8'-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-3'-[[methyl-[3-[[5-[3-methyl-2-oxo-1-(4-oxopentyl)-1-propylpyrrolo[2,3-c]quinolin-8-yl]-2-pyridinyl]oxy]propyl]amino]methyl]spiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one

C55H63ClN8O6 — CID 167247574

IUPAC7'-chloro-8'-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-3'-[[methyl-[3-[[5-[3-methyl-2-oxo-1-(4-oxopentyl)-1-propylpyrrolo[2,3-c]quinolin-8-yl]-2-pyridinyl]oxy]propyl]amino]methyl]spiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one
SMILESCCCC1(CCCC(C)=O)C(=O)N(C)c2cnc3ccc(-c4ccc(OCCCN(C)CN5C(=O)C6(CCOCC6)c6c5cnc5cc(Cl)c(-c7ccc(OCCCN(C)C)nc7)cc65)nc4)cc3c21
InChIInChI=1S/C55H63ClN8O6/c1-7-18-54(19-8-11-36(2)65)50-41-28-37(12-15-44(41)57-33-46(50)63(6)52(54)66)38-13-16-48(59-31-38)70-25-10-23-62(5)35-64-47-34-58-45-30-43(56)40(39-14-17-49(60-32-39)69-24-9-22-61(3)4)29-42(45)51(47)55(53(64)67)20-26-68-27-21-55/h12-17,28-34H,7-11,18-27,35H2,1-6H3
InChIKeyMMTUMBHGEBXLTN-UHFFFAOYSA-N
MW967.61 g/mol
LogP9.42
Rot. Bonds20

About 7'-chloro-8'-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-3'-[[methyl-[3-[[5-[3-methyl-2-oxo-1-(4-oxopentyl)-1-propylpyrrolo[2,3-c]quinolin-8-yl]-2-pyridinyl]oxy]propyl]amino]methyl]spiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one

7'-chloro-8'-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-3'-[[methyl-[3-[[5-[3-methyl-2-oxo-1-(4-oxopentyl)-1-propylpyrrolo[2,3-c]quinolin-8-yl]-2-pyridinyl]oxy]propyl]amino]methyl]spiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one (PubChem CID 167247574) has the molecular formula C55H63ClN8O6 and a molecular weight of 967.61 g/mol. Its IUPAC name is 7'-chloro-8'-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-3'-[[methyl-[3-[[5-[3-methyl-2-oxo-1-(4-oxopentyl)-1-propylpyrrolo[2,3-c]quinolin-8-yl]-2-pyridinyl]oxy]propyl]amino]methyl]spiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one.

Molecular Properties

Compound Name7'-chloro-8'-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-3'-[[methyl-[3-[[5-[3-methyl-2-oxo-1-(4-oxopentyl)-1-propylpyrrolo[2,3-c]quinolin-8-yl]-2-pyridinyl]oxy]propyl]amino]methyl]spiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one
PubChem CID167247574
Molecular FormulaC55H63ClN8O6
Molecular Weight967.61 g/mol
Exact Mass966.46
IUPAC Name7'-chloro-8'-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-3'-[[methyl-[3-[[5-[3-methyl-2-oxo-1-(4-oxopentyl)-1-propylpyrrolo[2,3-c]quinolin-8-yl]-2-pyridinyl]oxy]propyl]amino]methyl]spiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one
SMILESCCCC1(CCCC(C)=O)C(=O)N(C)c2cnc3ccc(-c4ccc(OCCCN(C)CN5C(=O)C6(CCOCC6)c6c5cnc5cc(Cl)c(-c7ccc(OCCCN(C)C)nc7)cc65)nc4)cc3c21
InChIInChI=1S/C55H63ClN8O6/c1-7-18-54(19-8-11-36(2)65)50-41-28-37(12-15-44(41)57-33-46(50)63(6)52(54)66)38-13-16-48(59-31-38)70-25-10-23-62(5)35-64-47-34-58-45-30-43(56)40(39-14-17-49(60-32-39)69-24-9-22-61(3)4)29-42(45)51(47)55(53(64)67)20-26-68-27-21-55/h12-17,28-34H,7-11,18-27,35H2,1-6H3
InChIKeyMMTUMBHGEBXLTN-UHFFFAOYSA-N
XLogP9.42
TPSA143.42 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.61
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 7'-chloro-8'-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-3'-[[methyl-[3-[[5-[3-methyl-2-oxo-1-(4-oxopentyl)-1-propylpyrrolo[2,3-c]quinolin-8-yl]-2-pyridinyl]oxy]propyl]amino]methyl]spiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7'-chloro-8'-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-3'-[[methyl-[3-[[5-[3-methyl-2-oxo-1-(4-oxopentyl)-1-propylpyrrolo[2,3-c]quinolin-8-yl]-2-pyridinyl]oxy]propyl]amino]methyl]spiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one?
The IUPAC name of 7'-chloro-8'-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-3'-[[methyl-[3-[[5-[3-methyl-2-oxo-1-(4-oxopentyl)-1-propylpyrrolo[2,3-c]quinolin-8-yl]-2-pyridinyl]oxy]propyl]amino]methyl]spiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one (CID 167247574) is 7'-chloro-8'-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-3'-[[methyl-[3-[[5-[3-methyl-2-oxo-1-(4-oxopentyl)-1-propylpyrrolo[2,3-c]quinolin-8-yl]-2-pyridinyl]oxy]propyl]amino]methyl]spiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one.
What is the SMILES notation for 7'-chloro-8'-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-3'-[[methyl-[3-[[5-[3-methyl-2-oxo-1-(4-oxopentyl)-1-propylpyrrolo[2,3-c]quinolin-8-yl]-2-pyridinyl]oxy]propyl]amino]methyl]spiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one?
The canonical SMILES for 7'-chloro-8'-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-3'-[[methyl-[3-[[5-[3-methyl-2-oxo-1-(4-oxopentyl)-1-propylpyrrolo[2,3-c]quinolin-8-yl]-2-pyridinyl]oxy]propyl]amino]methyl]spiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one is CCCC1(CCCC(C)=O)C(=O)N(C)c2cnc3ccc(-c4ccc(OCCCN(C)CN5C(=O)C6(CCOCC6)c6c5cnc5cc(Cl)c(-c7ccc(OCCCN(C)C)nc7)cc65)nc4)cc3c21.
What is the InChIKey of 7'-chloro-8'-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-3'-[[methyl-[3-[[5-[3-methyl-2-oxo-1-(4-oxopentyl)-1-propylpyrrolo[2,3-c]quinolin-8-yl]-2-pyridinyl]oxy]propyl]amino]methyl]spiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one?
The InChIKey is MMTUMBHGEBXLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H63ClN8O6/c1-7-18-54(19-8-11-36(2)65)50-41-28-37(12-15-44(41)57-33-46(50)63(6)52(54)66)38-13-16-48(59-31-38)70-25-10-23-62(5)35-64-47-34-58-45-30-43(56)40(39-14-17-49(60-32-39)69-24-9-22-61(3)4)29-42(45)51(47)55(53(64)67)20-26-68-27-21-55/h12-17,28-34H,7-11,18-27,35H2,1-6H3.
What are the key properties of 7'-chloro-8'-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-3'-[[methyl-[3-[[5-[3-methyl-2-oxo-1-(4-oxopentyl)-1-propylpyrrolo[2,3-c]quinolin-8-yl]-2-pyridinyl]oxy]propyl]amino]methyl]spiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one?
7'-chloro-8'-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-3'-[[methyl-[3-[[5-[3-methyl-2-oxo-1-(4-oxopentyl)-1-propylpyrrolo[2,3-c]quinolin-8-yl]-2-pyridinyl]oxy]propyl]amino]methyl]spiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one has a molecular weight of 967.61 g/mol, XLogP of 9.42, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-chloro-8'-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-3'-[[methyl-[3-[[5-[3-methyl-2-oxo-1-(4-oxopentyl)-1-propylpyrrolo[2,3-c]quinolin-8-yl]-2-pyridinyl]oxy]propyl]amino]methyl]spiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one is sourced from PubChem (CID 167247574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).