N-[(4-fluorophenyl)methyl]-3-methoxy-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide

C30H32FN3O3 — CID 45488972

IUPACN-[(4-fluorophenyl)methyl]-3-methoxy-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide
SMILESCOc1cccc(C(=O)N(CCCC(C)Nc2cc(OC)cc3cccnc23)Cc2ccc(F)cc2)c1
InChIInChI=1S/C30H32FN3O3/c1-21(33-28-19-27(37-3)17-23-9-5-15-32-29(23)28)7-6-16-34(20-22-11-13-25(31)14-12-22)30(35)24-8-4-10-26(18-24)36-2/h4-5,8-15,17-19,21,33H,6-7,16,20H2,1-3H3
InChIKeyXYGGPIHFGMLXPX-UHFFFAOYSA-N
MW501.60 g/mol
LogP6.31
Rot. Bonds11

About N-[(4-fluorophenyl)methyl]-3-methoxy-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide

N-[(4-fluorophenyl)methyl]-3-methoxy-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide (PubChem CID 45488972) has the molecular formula C30H32FN3O3 and a molecular weight of 501.60 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-methoxy-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-methoxy-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide
PubChem CID45488972
Molecular FormulaC30H32FN3O3
Molecular Weight501.60 g/mol
Exact Mass501.24
IUPAC NameN-[(4-fluorophenyl)methyl]-3-methoxy-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide
SMILESCOc1cccc(C(=O)N(CCCC(C)Nc2cc(OC)cc3cccnc23)Cc2ccc(F)cc2)c1
InChIInChI=1S/C30H32FN3O3/c1-21(33-28-19-27(37-3)17-23-9-5-15-32-29(23)28)7-6-16-34(20-22-11-13-25(31)14-12-22)30(35)24-8-4-10-26(18-24)36-2/h4-5,8-15,17-19,21,33H,6-7,16,20H2,1-3H3
InChIKeyXYGGPIHFGMLXPX-UHFFFAOYSA-N
XLogP6.31
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.60
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-methoxy-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-methoxy-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide (CID 45488972) is N-[(4-fluorophenyl)methyl]-3-methoxy-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-methoxy-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-methoxy-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide is COc1cccc(C(=O)N(CCCC(C)Nc2cc(OC)cc3cccnc23)Cc2ccc(F)cc2)c1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-methoxy-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide?
The InChIKey is XYGGPIHFGMLXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN3O3/c1-21(33-28-19-27(37-3)17-23-9-5-15-32-29(23)28)7-6-16-34(20-22-11-13-25(31)14-12-22)30(35)24-8-4-10-26(18-24)36-2/h4-5,8-15,17-19,21,33H,6-7,16,20H2,1-3H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-3-methoxy-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide?
N-[(4-fluorophenyl)methyl]-3-methoxy-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide has a molecular weight of 501.60 g/mol, XLogP of 6.31, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-methoxy-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide is sourced from PubChem (CID 45488972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).