N-[2-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide

C29H30N4O — CID 58958066

IUPACN-[2-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide
SMILESCc1cc(Nc2cccc(C(=O)NCCN3CCc4c(C)cccc4C3)c2)c2ccccc2n1
InChIInChI=1S/C29H30N4O/c1-20-7-5-9-23-19-33(15-13-25(20)23)16-14-30-29(34)22-8-6-10-24(18-22)32-28-17-21(2)31-27-12-4-3-11-26(27)28/h3-12,17-18H,13-16,19H2,1-2H3,(H,30,34)(H,31,32)
InChIKeyMRQKOCCQIDDGIA-UHFFFAOYSA-N
MW450.59 g/mol
LogP5.38
Rot. Bonds6

About N-[2-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide

N-[2-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide (PubChem CID 58958066) has the molecular formula C29H30N4O and a molecular weight of 450.59 g/mol. Its IUPAC name is N-[2-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide.

Molecular Properties

Compound NameN-[2-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide
PubChem CID58958066
Molecular FormulaC29H30N4O
Molecular Weight450.59 g/mol
Exact Mass450.24
IUPAC NameN-[2-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide
SMILESCc1cc(Nc2cccc(C(=O)NCCN3CCc4c(C)cccc4C3)c2)c2ccccc2n1
InChIInChI=1S/C29H30N4O/c1-20-7-5-9-23-19-33(15-13-25(20)23)16-14-30-29(34)22-8-6-10-24(18-22)32-28-17-21(2)31-27-12-4-3-11-26(27)28/h3-12,17-18H,13-16,19H2,1-2H3,(H,30,34)(H,31,32)
InChIKeyMRQKOCCQIDDGIA-UHFFFAOYSA-N
XLogP5.38
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.59
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide?
The IUPAC name of N-[2-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide (CID 58958066) is N-[2-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide.
What is the SMILES notation for N-[2-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide?
The canonical SMILES for N-[2-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide is Cc1cc(Nc2cccc(C(=O)NCCN3CCc4c(C)cccc4C3)c2)c2ccccc2n1.
What is the InChIKey of N-[2-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide?
The InChIKey is MRQKOCCQIDDGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O/c1-20-7-5-9-23-19-33(15-13-25(20)23)16-14-30-29(34)22-8-6-10-24(18-22)32-28-17-21(2)31-27-12-4-3-11-26(27)28/h3-12,17-18H,13-16,19H2,1-2H3,(H,30,34)(H,31,32).
What are the key properties of N-[2-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide?
N-[2-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide has a molecular weight of 450.59 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide is sourced from PubChem (CID 58958066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).