N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]phenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide

C36H37N3O4 — CID 44523248

IUPACN-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]phenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)Nc3ccc(CCCN(C)Cc4ccc(OC)c(OC)c4)cc3)c3ccccc3n2)cc1
InChIInChI=1S/C36H37N3O4/c1-39(24-26-13-20-34(42-3)35(22-26)43-4)21-7-8-25-11-16-28(17-12-25)37-36(40)31-23-33(27-14-18-29(41-2)19-15-27)38-32-10-6-5-9-30(31)32/h5-6,9-20,22-23H,7-8,21,24H2,1-4H3,(H,37,40)
InChIKeyPMWXQXGZYIYGGC-UHFFFAOYSA-N
MW575.71 g/mol
LogP7.24
Rot. Bonds12

About N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]phenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide

N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]phenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide (PubChem CID 44523248) has the molecular formula C36H37N3O4 and a molecular weight of 575.71 g/mol. Its IUPAC name is N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]phenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]phenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
PubChem CID44523248
Molecular FormulaC36H37N3O4
Molecular Weight575.71 g/mol
Exact Mass575.28
IUPAC NameN-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]phenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)Nc3ccc(CCCN(C)Cc4ccc(OC)c(OC)c4)cc3)c3ccccc3n2)cc1
InChIInChI=1S/C36H37N3O4/c1-39(24-26-13-20-34(42-3)35(22-26)43-4)21-7-8-25-11-16-28(17-12-25)37-36(40)31-23-33(27-14-18-29(41-2)19-15-27)38-32-10-6-5-9-30(31)32/h5-6,9-20,22-23H,7-8,21,24H2,1-4H3,(H,37,40)
InChIKeyPMWXQXGZYIYGGC-UHFFFAOYSA-N
XLogP7.24
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.71
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]phenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide?
The IUPAC name of N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]phenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide (CID 44523248) is N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]phenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]phenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]phenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide is COc1ccc(-c2cc(C(=O)Nc3ccc(CCCN(C)Cc4ccc(OC)c(OC)c4)cc3)c3ccccc3n2)cc1.
What is the InChIKey of N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]phenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide?
The InChIKey is PMWXQXGZYIYGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N3O4/c1-39(24-26-13-20-34(42-3)35(22-26)43-4)21-7-8-25-11-16-28(17-12-25)37-36(40)31-23-33(27-14-18-29(41-2)19-15-27)38-32-10-6-5-9-30(31)32/h5-6,9-20,22-23H,7-8,21,24H2,1-4H3,(H,37,40).
What are the key properties of N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]phenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide?
N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]phenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide has a molecular weight of 575.71 g/mol, XLogP of 7.24, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]phenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 44523248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).