5-acetamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide

C25H32N4O3 — CID 42751472

IUPAC5-acetamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
SMILESCC(=O)Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NCCCN2CCOCC2)c1
InChIInChI=1S/C25H32N4O3/c1-19(30)27-22-7-8-24(29-12-9-20-5-2-3-6-21(20)18-29)23(17-22)25(31)26-10-4-11-28-13-15-32-16-14-28/h2-3,5-8,17H,4,9-16,18H2,1H3,(H,26,31)(H,27,30)
InChIKeyUERPAAUXCUXUFO-UHFFFAOYSA-N
MW436.56 g/mol
LogP2.66
Rot. Bonds7

About 5-acetamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide

5-acetamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 42751472) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is 5-acetamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

Compound Name5-acetamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
PubChem CID42751472
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name5-acetamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
SMILESCC(=O)Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NCCCN2CCOCC2)c1
InChIInChI=1S/C25H32N4O3/c1-19(30)27-22-7-8-24(29-12-9-20-5-2-3-6-21(20)18-29)23(17-22)25(31)26-10-4-11-28-13-15-32-16-14-28/h2-3,5-8,17H,4,9-16,18H2,1H3,(H,26,31)(H,27,30)
InChIKeyUERPAAUXCUXUFO-UHFFFAOYSA-N
XLogP2.66
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

5-(decanoylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 3919832
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-morpholin-4-ylpropylcarbamoyl)phenyl]furan-2-carboxamide
CID 42751474
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(3-fluorobenzoyl)amino]-N-(3-morpholin-4-ylpropyl)benzamide
CID 42751478
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)-5-[[4-(trifluoromethyl)benzoyl]amino]benzamide
CID 5033601
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(3,4-dimethylphenyl)carbamoylamino]-N-(2-morpholin-4-ylethyl)benzamide
CID 1064338
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)-5-[(4-nitrobenzoyl)amino]benzamide
CID 42659455
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-fluorobenzoyl)amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 42751375
5-(cyclopentanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 42751376
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)-5-[(4-phenylbenzoyl)amino]benzamide
CID 1064004
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(2-morpholin-4-ylethyl)benzamide
CID 1064339
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)-5-[(3-nitrobenzoyl)amino]benzamide
CID 1063988
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)-5-(quinolin-8-ylsulfonylamino)benzamide
CID 42751764

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?
The IUPAC name of 5-acetamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide (CID 42751472) is 5-acetamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide.
What is the SMILES notation for 5-acetamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?
The canonical SMILES for 5-acetamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide is CC(=O)Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NCCCN2CCOCC2)c1.
What is the InChIKey of 5-acetamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?
The InChIKey is UERPAAUXCUXUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-19(30)27-22-7-8-24(29-12-9-20-5-2-3-6-21(20)18-29)23(17-22)25(31)26-10-4-11-28-13-15-32-16-14-28/h2-3,5-8,17H,4,9-16,18H2,1H3,(H,26,31)(H,27,30).
What are the key properties of 5-acetamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?
5-acetamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 436.56 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 42751472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).