6-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1-[2-[7-fluoro-3-methyl-2-oxo-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-1-yl]propyl]-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]isoquinoline-3-carboxamide

C54H65FN10O5 — CID 139314883

IUPAC6-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1-[2-[7-fluoro-3-methyl-2-oxo-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-1-yl]propyl]-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]isoquinoline-3-carboxamide
SMILESCC(Cc1nc(C(N)=O)c(N[C@@H](C)C2CCOCC2)c2cc(-c3ccc(OCCCN(C)C)nc3)ccc12)n1c(=O)n(C)c2cnc3cc(F)c(-c4ccc(OCCCN5CCCCC5)nc4)cc3c21
InChIInChI=1S/C54H65FN10O5/c1-34(65-52-43-29-41(44(55)30-45(43)57-33-47(52)63(5)54(65)67)39-13-16-49(59-32-39)70-24-10-22-64-20-7-6-8-21-64)27-46-40-14-11-37(38-12-15-48(58-31-38)69-23-9-19-62(3)4)28-42(40)50(51(61-46)53(56)66)60-35(2)36-17-25-68-26-18-36/h11-16,28-36,60H,6-10,17-27H2,1-5H3,(H2,56,66)/t34?,35-/m0/s1
InChIKeyYBJMYHKJMALFST-HTIIIDOHSA-N
MW953.18 g/mol
LogP8.41
Rot. Bonds19

About 6-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1-[2-[7-fluoro-3-methyl-2-oxo-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-1-yl]propyl]-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]isoquinoline-3-carboxamide

6-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1-[2-[7-fluoro-3-methyl-2-oxo-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-1-yl]propyl]-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]isoquinoline-3-carboxamide (PubChem CID 139314883) has the molecular formula C54H65FN10O5 and a molecular weight of 953.18 g/mol. Its IUPAC name is 6-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1-[2-[7-fluoro-3-methyl-2-oxo-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-1-yl]propyl]-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]isoquinoline-3-carboxamide.

Molecular Properties

Compound Name6-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1-[2-[7-fluoro-3-methyl-2-oxo-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-1-yl]propyl]-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]isoquinoline-3-carboxamide
PubChem CID139314883
Molecular FormulaC54H65FN10O5
Molecular Weight953.18 g/mol
Exact Mass952.51
IUPAC Name6-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1-[2-[7-fluoro-3-methyl-2-oxo-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-1-yl]propyl]-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]isoquinoline-3-carboxamide
SMILESCC(Cc1nc(C(N)=O)c(N[C@@H](C)C2CCOCC2)c2cc(-c3ccc(OCCCN(C)C)nc3)ccc12)n1c(=O)n(C)c2cnc3cc(F)c(-c4ccc(OCCCN5CCCCC5)nc4)cc3c21
InChIInChI=1S/C54H65FN10O5/c1-34(65-52-43-29-41(44(55)30-45(43)57-33-47(52)63(5)54(65)67)39-13-16-49(59-32-39)70-24-10-22-64-20-7-6-8-21-64)27-46-40-14-11-37(38-12-15-48(58-31-38)69-23-9-19-62(3)4)28-42(40)50(51(61-46)53(56)66)60-35(2)36-17-25-68-26-18-36/h11-16,28-36,60H,6-10,17-27H2,1-5H3,(H2,56,66)/t34?,35-/m0/s1
InChIKeyYBJMYHKJMALFST-HTIIIDOHSA-N
XLogP8.41
TPSA167.78 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.18
LogP ≤ 58.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 6-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1-[2-[7-fluoro-3-methyl-2-oxo-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-1-yl]propyl]-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]isoquinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1-[2-[7-fluoro-3-methyl-2-oxo-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-1-yl]propyl]-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]isoquinoline-3-carboxamide?
The IUPAC name of 6-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1-[2-[7-fluoro-3-methyl-2-oxo-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-1-yl]propyl]-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]isoquinoline-3-carboxamide (CID 139314883) is 6-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1-[2-[7-fluoro-3-methyl-2-oxo-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-1-yl]propyl]-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]isoquinoline-3-carboxamide.
What is the SMILES notation for 6-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1-[2-[7-fluoro-3-methyl-2-oxo-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-1-yl]propyl]-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]isoquinoline-3-carboxamide?
The canonical SMILES for 6-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1-[2-[7-fluoro-3-methyl-2-oxo-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-1-yl]propyl]-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]isoquinoline-3-carboxamide is CC(Cc1nc(C(N)=O)c(N[C@@H](C)C2CCOCC2)c2cc(-c3ccc(OCCCN(C)C)nc3)ccc12)n1c(=O)n(C)c2cnc3cc(F)c(-c4ccc(OCCCN5CCCCC5)nc4)cc3c21.
What is the InChIKey of 6-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1-[2-[7-fluoro-3-methyl-2-oxo-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-1-yl]propyl]-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]isoquinoline-3-carboxamide?
The InChIKey is YBJMYHKJMALFST-HTIIIDOHSA-N. The full InChI is InChI=1S/C54H65FN10O5/c1-34(65-52-43-29-41(44(55)30-45(43)57-33-47(52)63(5)54(65)67)39-13-16-49(59-32-39)70-24-10-22-64-20-7-6-8-21-64)27-46-40-14-11-37(38-12-15-48(58-31-38)69-23-9-19-62(3)4)28-42(40)50(51(61-46)53(56)66)60-35(2)36-17-25-68-26-18-36/h11-16,28-36,60H,6-10,17-27H2,1-5H3,(H2,56,66)/t34?,35-/m0/s1.
What are the key properties of 6-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1-[2-[7-fluoro-3-methyl-2-oxo-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-1-yl]propyl]-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]isoquinoline-3-carboxamide?
6-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1-[2-[7-fluoro-3-methyl-2-oxo-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-1-yl]propyl]-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]isoquinoline-3-carboxamide has a molecular weight of 953.18 g/mol, XLogP of 8.41, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1-[2-[7-fluoro-3-methyl-2-oxo-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-1-yl]propyl]-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]isoquinoline-3-carboxamide is sourced from PubChem (CID 139314883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).