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

C23H28ClN3O2 — CID 6548979

IUPACN-[(2R)-butan-2-yl]-5-[[(2R)-2-chloropropanoyl]amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide
SMILESCC[C@@H](C)NC(=O)c1cc(NC(=O)[C@@H](C)Cl)ccc1N1CCc2ccccc2C1
InChIInChI=1S/C23H28ClN3O2/c1-4-15(2)25-23(29)20-13-19(26-22(28)16(3)24)9-10-21(20)27-12-11-17-7-5-6-8-18(17)14-27/h5-10,13,15-16H,4,11-12,14H2,1-3H3,(H,25,29)(H,26,28)/t15-,16-/m1/s1
InChIKeyCRZAUBJQWFOAFJ-HZPDHXFCSA-N
MW413.95 g/mol
LogP4.34
Rot. Bonds6

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

N-[(2R)-butan-2-yl]-5-[[(2R)-2-chloropropanoyl]amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide (PubChem CID 6548979) has the molecular formula C23H28ClN3O2 and a molecular weight of 413.95 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-5-[[(2R)-2-chloropropanoyl]amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-5-[[(2R)-2-chloropropanoyl]amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide
PubChem CID6548979
Molecular FormulaC23H28ClN3O2
Molecular Weight413.95 g/mol
Exact Mass413.19
IUPAC NameN-[(2R)-butan-2-yl]-5-[[(2R)-2-chloropropanoyl]amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide
SMILESCC[C@@H](C)NC(=O)c1cc(NC(=O)[C@@H](C)Cl)ccc1N1CCc2ccccc2C1
InChIInChI=1S/C23H28ClN3O2/c1-4-15(2)25-23(29)20-13-19(26-22(28)16(3)24)9-10-21(20)27-12-11-17-7-5-6-8-18(17)14-27/h5-10,13,15-16H,4,11-12,14H2,1-3H3,(H,25,29)(H,26,28)/t15-,16-/m1/s1
InChIKeyCRZAUBJQWFOAFJ-HZPDHXFCSA-N
XLogP4.34
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2-chloropropanoylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-ylbenzamide
CID 42751178
N-[(2R)-butan-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-methylbutanoylamino)benzamide
CID 1053998
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
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
N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(propanoylamino)benzamide
CID 1066606
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-yl-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 42751578
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(hexanoylamino)-N-(2-methylpropyl)benzamide
CID 3951145
5-[[(2S)-2-chloropropanoyl]amino]-N-[(1S)-1-phenylethyl]-2-piperidin-1-ylbenzamide
CID 1066160
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-(octanoylamino)benzamide
CID 3706920

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-5-[[(2R)-2-chloropropanoyl]amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide?
The IUPAC name of N-[(2R)-butan-2-yl]-5-[[(2R)-2-chloropropanoyl]amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide (CID 6548979) is N-[(2R)-butan-2-yl]-5-[[(2R)-2-chloropropanoyl]amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-5-[[(2R)-2-chloropropanoyl]amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-5-[[(2R)-2-chloropropanoyl]amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide is CC[C@@H](C)NC(=O)c1cc(NC(=O)[C@@H](C)Cl)ccc1N1CCc2ccccc2C1.
What is the InChIKey of N-[(2R)-butan-2-yl]-5-[[(2R)-2-chloropropanoyl]amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide?
The InChIKey is CRZAUBJQWFOAFJ-HZPDHXFCSA-N. The full InChI is InChI=1S/C23H28ClN3O2/c1-4-15(2)25-23(29)20-13-19(26-22(28)16(3)24)9-10-21(20)27-12-11-17-7-5-6-8-18(17)14-27/h5-10,13,15-16H,4,11-12,14H2,1-3H3,(H,25,29)(H,26,28)/t15-,16-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-5-[[(2R)-2-chloropropanoyl]amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide?
N-[(2R)-butan-2-yl]-5-[[(2R)-2-chloropropanoyl]amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide has a molecular weight of 413.95 g/mol, XLogP of 4.34, 6 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]-5-[[(2R)-2-chloropropanoyl]amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide is sourced from PubChem (CID 6548979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).