N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]benzamide

C28H27N5O2 — CID 56600345

IUPACN-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]benzamide
SMILESCN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4cccc(-c5cn[nH]c5)c4)c3)cc2C1
InChIInChI=1S/C28H27N5O2/c1-33-11-10-20-8-9-26(14-24(20)18-33)32-28(35)22-6-2-4-19(12-22)15-29-27(34)23-7-3-5-21(13-23)25-16-30-31-17-25/h2-9,12-14,16-17H,10-11,15,18H2,1H3,(H,29,34)(H,30,31)(H,32,35)
InChIKeyQQYHACAWOOQQEK-UHFFFAOYSA-N
MW465.56 g/mol
LogP4.25
Rot. Bonds6

About N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]benzamide

N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]benzamide (PubChem CID 56600345) has the molecular formula C28H27N5O2 and a molecular weight of 465.56 g/mol. Its IUPAC name is N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]benzamide
PubChem CID56600345
Molecular FormulaC28H27N5O2
Molecular Weight465.56 g/mol
Exact Mass465.22
IUPAC NameN-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]benzamide
SMILESCN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4cccc(-c5cn[nH]c5)c4)c3)cc2C1
InChIInChI=1S/C28H27N5O2/c1-33-11-10-20-8-9-26(14-24(20)18-33)32-28(35)22-6-2-4-19(12-22)15-29-27(34)23-7-3-5-21(13-23)25-16-30-31-17-25/h2-9,12-14,16-17H,10-11,15,18H2,1H3,(H,29,34)(H,30,31)(H,32,35)
InChIKeyQQYHACAWOOQQEK-UHFFFAOYSA-N
XLogP4.25
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 54.25
H-Bond Donors ≤ 53
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-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]benzamide?
The IUPAC name of N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]benzamide (CID 56600345) is N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]benzamide.
What is the SMILES notation for N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]benzamide?
The canonical SMILES for N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]benzamide is CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4cccc(-c5cn[nH]c5)c4)c3)cc2C1.
What is the InChIKey of N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]benzamide?
The InChIKey is QQYHACAWOOQQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2/c1-33-11-10-20-8-9-26(14-24(20)18-33)32-28(35)22-6-2-4-19(12-22)15-29-27(34)23-7-3-5-21(13-23)25-16-30-31-17-25/h2-9,12-14,16-17H,10-11,15,18H2,1H3,(H,29,34)(H,30,31)(H,32,35).
What are the key properties of N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]benzamide?
N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]benzamide has a molecular weight of 465.56 g/mol, XLogP of 4.25, 6 rotatable bonds, 3 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-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]benzamide is sourced from PubChem (CID 56600345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).