N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide

C42H41FN4O4 — CID 71697783

IUPACN-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccc(C)cc5)nc5ccccc45)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIInChI=1S/C42H41FN4O4/c1-27-9-11-29(12-10-27)36-24-32(31-7-4-5-8-35(31)46-36)42(48)45-30-13-14-39(34(43)23-30)51-38-15-18-44-37-26-41(40(49-3)25-33(37)38)50-22-6-19-47-20-16-28(2)17-21-47/h4-5,7-15,18,23-26,28H,6,16-17,19-22H2,1-3H3,(H,45,48)
InChIKeyXVGZZXBPUUJDHO-UHFFFAOYSA-N
MW684.81 g/mol
LogP9.45
Rot. Bonds11

About N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide

N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide (PubChem CID 71697783) has the molecular formula C42H41FN4O4 and a molecular weight of 684.81 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide
PubChem CID71697783
Molecular FormulaC42H41FN4O4
Molecular Weight684.81 g/mol
Exact Mass684.31
IUPAC NameN-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccc(C)cc5)nc5ccccc45)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIInChI=1S/C42H41FN4O4/c1-27-9-11-29(12-10-27)36-24-32(31-7-4-5-8-35(31)46-36)42(48)45-30-13-14-39(34(43)23-30)51-38-15-18-44-37-26-41(40(49-3)25-33(37)38)50-22-6-19-47-20-16-28(2)17-21-47/h4-5,7-15,18,23-26,28H,6,16-17,19-22H2,1-3H3,(H,45,48)
InChIKeyXVGZZXBPUUJDHO-UHFFFAOYSA-N
XLogP9.45
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.81
LogP ≤ 59.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide?
The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide (CID 71697783) is N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccc(C)cc5)nc5ccccc45)cc3F)ccnc2cc1OCCCN1CCC(C)CC1.
What is the InChIKey of N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide?
The InChIKey is XVGZZXBPUUJDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41FN4O4/c1-27-9-11-29(12-10-27)36-24-32(31-7-4-5-8-35(31)46-36)42(48)45-30-13-14-39(34(43)23-30)51-38-15-18-44-37-26-41(40(49-3)25-33(37)38)50-22-6-19-47-20-16-28(2)17-21-47/h4-5,7-15,18,23-26,28H,6,16-17,19-22H2,1-3H3,(H,45,48).
What are the key properties of N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide?
N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide has a molecular weight of 684.81 g/mol, XLogP of 9.45, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 71697783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).