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

C41H39FN4O4 — CID 71697781

IUPACN-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-phenylquinoline-4-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccccc5)nc5ccccc45)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIInChI=1S/C41H39FN4O4/c1-27-16-20-46(21-17-27)19-8-22-49-40-26-36-32(25-39(40)48-2)37(15-18-43-36)50-38-14-13-29(23-33(38)42)44-41(47)31-24-35(28-9-4-3-5-10-28)45-34-12-7-6-11-30(31)34/h3-7,9-15,18,23-27H,8,16-17,19-22H2,1-2H3,(H,44,47)
InChIKeyHJPZKRAXGGLLCM-UHFFFAOYSA-N
MW670.79 g/mol
LogP9.14
Rot. Bonds11

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

N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-phenylquinoline-4-carboxamide (PubChem CID 71697781) has the molecular formula C41H39FN4O4 and a molecular weight of 670.79 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-phenylquinoline-4-carboxamide
PubChem CID71697781
Molecular FormulaC41H39FN4O4
Molecular Weight670.79 g/mol
Exact Mass670.30
IUPAC NameN-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-phenylquinoline-4-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccccc5)nc5ccccc45)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIInChI=1S/C41H39FN4O4/c1-27-16-20-46(21-17-27)19-8-22-49-40-26-36-32(25-39(40)48-2)37(15-18-43-36)50-38-14-13-29(23-33(38)42)44-41(47)31-24-35(28-9-4-3-5-10-28)45-34-12-7-6-11-30(31)34/h3-7,9-15,18,23-27H,8,16-17,19-22H2,1-2H3,(H,44,47)
InChIKeyHJPZKRAXGGLLCM-UHFFFAOYSA-N
XLogP9.14
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.79
LogP ≤ 59.14
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-phenylquinoline-4-carboxamide?
The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-phenylquinoline-4-carboxamide (CID 71697781) is N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-phenylquinoline-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-phenylquinoline-4-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-phenylquinoline-4-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccccc5)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-phenylquinoline-4-carboxamide?
The InChIKey is HJPZKRAXGGLLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39FN4O4/c1-27-16-20-46(21-17-27)19-8-22-49-40-26-36-32(25-39(40)48-2)37(15-18-43-36)50-38-14-13-29(23-33(38)42)44-41(47)31-24-35(28-9-4-3-5-10-28)45-34-12-7-6-11-30(31)34/h3-7,9-15,18,23-27H,8,16-17,19-22H2,1-2H3,(H,44,47).
What are the key properties of N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-phenylquinoline-4-carboxamide?
N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-phenylquinoline-4-carboxamide has a molecular weight of 670.79 g/mol, XLogP of 9.14, 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-phenylquinoline-4-carboxamide is sourced from PubChem (CID 71697781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).