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

C41H39FN4O5 — CID 71697464

IUPACN-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)Nc3ccc(Oc4ccnc5cc(OCCCN6CCCCC6)c(OC)cc45)c(F)c3)c3ccccc3n2)c1
InChIInChI=1S/C41H39FN4O5/c1-48-29-11-8-10-27(22-29)35-24-31(30-12-4-5-13-34(30)45-35)41(47)44-28-14-15-38(33(42)23-28)51-37-16-17-43-36-26-40(39(49-2)25-32(36)37)50-21-9-20-46-18-6-3-7-19-46/h4-5,8,10-17,22-26H,3,6-7,9,18-21H2,1-2H3,(H,44,47)
InChIKeyPUERIBZMSUVWSF-UHFFFAOYSA-N
MW686.78 g/mol
LogP8.91
Rot. Bonds12

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

N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide (PubChem CID 71697464) has the molecular formula C41H39FN4O5 and a molecular weight of 686.78 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide
PubChem CID71697464
Molecular FormulaC41H39FN4O5
Molecular Weight686.78 g/mol
Exact Mass686.29
IUPAC NameN-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)Nc3ccc(Oc4ccnc5cc(OCCCN6CCCCC6)c(OC)cc45)c(F)c3)c3ccccc3n2)c1
InChIInChI=1S/C41H39FN4O5/c1-48-29-11-8-10-27(22-29)35-24-31(30-12-4-5-13-34(30)45-35)41(47)44-28-14-15-38(33(42)23-28)51-37-16-17-43-36-26-40(39(49-2)25-32(36)37)50-21-9-20-46-18-6-3-7-19-46/h4-5,8,10-17,22-26H,3,6-7,9,18-21H2,1-2H3,(H,44,47)
InChIKeyPUERIBZMSUVWSF-UHFFFAOYSA-N
XLogP8.91
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.78
LogP ≤ 58.91
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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CID 56604907
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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide?
The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide (CID 71697464) is N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-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-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide is COc1cccc(-c2cc(C(=O)Nc3ccc(Oc4ccnc5cc(OCCCN6CCCCC6)c(OC)cc45)c(F)c3)c3ccccc3n2)c1.
What is the InChIKey of N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide?
The InChIKey is PUERIBZMSUVWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39FN4O5/c1-48-29-11-8-10-27(22-29)35-24-31(30-12-4-5-13-34(30)45-35)41(47)44-28-14-15-38(33(42)23-28)51-37-16-17-43-36-26-40(39(49-2)25-32(36)37)50-21-9-20-46-18-6-3-7-19-46/h4-5,8,10-17,22-26H,3,6-7,9,18-21H2,1-2H3,(H,44,47).
What are the key properties of N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide?
N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide has a molecular weight of 686.78 g/mol, XLogP of 8.91, 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-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 71697464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).