N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide

C40H37FN4O5 — CID 71697881

IUPACN-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)Nc3ccc(Oc4ccnc5cc(OCCCN6CCCC6)c(OC)cc45)c(F)c3)c3ccccc3n2)c1
InChIInChI=1S/C40H37FN4O5/c1-47-28-10-7-9-26(21-28)34-23-30(29-11-3-4-12-33(29)44-34)40(46)43-27-13-14-37(32(41)22-27)50-36-15-16-42-35-25-39(38(48-2)24-31(35)36)49-20-8-19-45-17-5-6-18-45/h3-4,7,9-16,21-25H,5-6,8,17-20H2,1-2H3,(H,43,46)
InChIKeyZNVZTGYDJOOFKD-UHFFFAOYSA-N
MW672.76 g/mol
LogP8.52
Rot. Bonds12

About N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide

N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide (PubChem CID 71697881) has the molecular formula C40H37FN4O5 and a molecular weight of 672.76 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide
PubChem CID71697881
Molecular FormulaC40H37FN4O5
Molecular Weight672.76 g/mol
Exact Mass672.27
IUPAC NameN-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)Nc3ccc(Oc4ccnc5cc(OCCCN6CCCC6)c(OC)cc45)c(F)c3)c3ccccc3n2)c1
InChIInChI=1S/C40H37FN4O5/c1-47-28-10-7-9-26(21-28)34-23-30(29-11-3-4-12-33(29)44-34)40(46)43-27-13-14-37(32(41)22-27)50-36-15-16-42-35-25-39(38(48-2)24-31(35)36)49-20-8-19-45-17-5-6-18-45/h3-4,7,9-16,21-25H,5-6,8,17-20H2,1-2H3,(H,43,46)
InChIKeyZNVZTGYDJOOFKD-UHFFFAOYSA-N
XLogP8.52
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.76
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide?
The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide (CID 71697881) is N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide is COc1cccc(-c2cc(C(=O)Nc3ccc(Oc4ccnc5cc(OCCCN6CCCC6)c(OC)cc45)c(F)c3)c3ccccc3n2)c1.
What is the InChIKey of N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide?
The InChIKey is ZNVZTGYDJOOFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37FN4O5/c1-47-28-10-7-9-26(21-28)34-23-30(29-11-3-4-12-33(29)44-34)40(46)43-27-13-14-37(32(41)22-27)50-36-15-16-42-35-25-39(38(48-2)24-31(35)36)49-20-8-19-45-17-5-6-18-45/h3-4,7,9-16,21-25H,5-6,8,17-20H2,1-2H3,(H,43,46).
What are the key properties of N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide?
N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide has a molecular weight of 672.76 g/mol, XLogP of 8.52, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 71697881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).