N-[(2R)-butan-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-methylbutanoylamino)benzamide

C25H33N3O2 — CID 1053998

IUPACN-[(2R)-butan-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-methylbutanoylamino)benzamide
SMILESCC[C@@H](C)NC(=O)c1cc(NC(=O)CC(C)C)ccc1N1CCc2ccccc2C1
InChIInChI=1S/C25H33N3O2/c1-5-18(4)26-25(30)22-15-21(27-24(29)14-17(2)3)10-11-23(22)28-13-12-19-8-6-7-9-20(19)16-28/h6-11,15,17-18H,5,12-14,16H2,1-4H3,(H,26,30)(H,27,29)/t18-/m1/s1
InChIKeyABQVVBVOKZVTAO-GOSISDBHSA-N
MW407.56 g/mol
LogP4.76
Rot. Bonds7

About N-[(2R)-butan-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-methylbutanoylamino)benzamide

N-[(2R)-butan-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-methylbutanoylamino)benzamide (PubChem CID 1053998) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-methylbutanoylamino)benzamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-methylbutanoylamino)benzamide
PubChem CID1053998
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC NameN-[(2R)-butan-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-methylbutanoylamino)benzamide
SMILESCC[C@@H](C)NC(=O)c1cc(NC(=O)CC(C)C)ccc1N1CCc2ccccc2C1
InChIInChI=1S/C25H33N3O2/c1-5-18(4)26-25(30)22-15-21(27-24(29)14-17(2)3)10-11-23(22)28-13-12-19-8-6-7-9-20(19)16-28/h6-11,15,17-18H,5,12-14,16H2,1-4H3,(H,26,30)(H,27,29)/t18-/m1/s1
InChIKeyABQVVBVOKZVTAO-GOSISDBHSA-N
XLogP4.76
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(2R)-butan-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-methylbutanoylamino)benzamide with MolForge

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Related Compounds

N-[(2R)-butan-2-yl]-5-[[(2R)-2-chloropropanoyl]amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide
CID 6548979
N-butan-2-yl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-ethylphenyl)carbamoylamino]benzamide
CID 3314425
N-butan-2-yl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-fluorophenyl)carbamoylamino]benzamide
CID 4693590
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(octanoylamino)-N-propan-2-ylbenzamide
CID 3487078
N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(propanoylamino)benzamide
CID 1066606
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-[[(3S)-3,5,5-trimethylhexanoyl]amino]benzamide
CID 93005842
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(hexanoylamino)-N-(2-methylpropyl)benzamide
CID 3951145
5-(2-chloropropanoylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-ylbenzamide
CID 42751178
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-(octanoylamino)benzamide
CID 3706920
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-[(2-phenoxyacetyl)amino]benzamide
CID 1063189
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-fluorobenzoyl)amino]-N-propan-2-ylbenzamide
CID 1063756
5-[(3-chloro-4-fluorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-ylbenzamide
CID 1064166

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-methylbutanoylamino)benzamide?
The IUPAC name of N-[(2R)-butan-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-methylbutanoylamino)benzamide (CID 1053998) is N-[(2R)-butan-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-methylbutanoylamino)benzamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-methylbutanoylamino)benzamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-methylbutanoylamino)benzamide is CC[C@@H](C)NC(=O)c1cc(NC(=O)CC(C)C)ccc1N1CCc2ccccc2C1.
What is the InChIKey of N-[(2R)-butan-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-methylbutanoylamino)benzamide?
The InChIKey is ABQVVBVOKZVTAO-GOSISDBHSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-5-18(4)26-25(30)22-15-21(27-24(29)14-17(2)3)10-11-23(22)28-13-12-19-8-6-7-9-20(19)16-28/h6-11,15,17-18H,5,12-14,16H2,1-4H3,(H,26,30)(H,27,29)/t18-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-methylbutanoylamino)benzamide?
N-[(2R)-butan-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-methylbutanoylamino)benzamide has a molecular weight of 407.56 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-methylbutanoylamino)benzamide is sourced from PubChem (CID 1053998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).