N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[(1R)-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide

C31H30N4O2 — CID 134475220

IUPACN-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[(1R)-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccc(-c2ccncc2)cc1)c1cccc(C(=O)Nc2ccc3c(c2)CN(C)CC3)c1
InChIInChI=1S/C31H30N4O2/c1-21(33-30(36)25-8-6-22(7-9-25)24-12-15-32-16-13-24)26-4-3-5-27(18-26)31(37)34-29-11-10-23-14-17-35(2)20-28(23)19-29/h3-13,15-16,18-19,21H,14,17,20H2,1-2H3,(H,33,36)(H,34,37)/t21-/m1/s1
InChIKeyNHFCLGJWXZCMRO-OAQYLSRUSA-N
MW490.61 g/mol
LogP5.48
Rot. Bonds6

About N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[(1R)-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide

N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[(1R)-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide (PubChem CID 134475220) has the molecular formula C31H30N4O2 and a molecular weight of 490.61 g/mol. Its IUPAC name is N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[(1R)-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide.

Molecular Properties

Compound NameN-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[(1R)-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide
PubChem CID134475220
Molecular FormulaC31H30N4O2
Molecular Weight490.61 g/mol
Exact Mass490.24
IUPAC NameN-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[(1R)-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccc(-c2ccncc2)cc1)c1cccc(C(=O)Nc2ccc3c(c2)CN(C)CC3)c1
InChIInChI=1S/C31H30N4O2/c1-21(33-30(36)25-8-6-22(7-9-25)24-12-15-32-16-13-24)26-4-3-5-27(18-26)31(37)34-29-11-10-23-14-17-35(2)20-28(23)19-29/h3-13,15-16,18-19,21H,14,17,20H2,1-2H3,(H,33,36)(H,34,37)/t21-/m1/s1
InChIKeyNHFCLGJWXZCMRO-OAQYLSRUSA-N
XLogP5.48
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.61
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[(1R)-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide?
The IUPAC name of N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[(1R)-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide (CID 134475220) is N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[(1R)-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide.
What is the SMILES notation for N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[(1R)-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide?
The canonical SMILES for N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[(1R)-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide is C[C@@H](NC(=O)c1ccc(-c2ccncc2)cc1)c1cccc(C(=O)Nc2ccc3c(c2)CN(C)CC3)c1.
What is the InChIKey of N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[(1R)-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide?
The InChIKey is NHFCLGJWXZCMRO-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H30N4O2/c1-21(33-30(36)25-8-6-22(7-9-25)24-12-15-32-16-13-24)26-4-3-5-27(18-26)31(37)34-29-11-10-23-14-17-35(2)20-28(23)19-29/h3-13,15-16,18-19,21H,14,17,20H2,1-2H3,(H,33,36)(H,34,37)/t21-/m1/s1.
What are the key properties of N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[(1R)-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide?
N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[(1R)-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide has a molecular weight of 490.61 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[(1R)-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide is sourced from PubChem (CID 134475220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).