prop-2-ynyl (3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-nitroanilino)-4-oxobutanoate

C22H21N3O5 — CID 26478674

IUPACprop-2-ynyl (3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-nitroanilino)-4-oxobutanoate
SMILESC#CCOC(=O)C[C@@H](C(=O)Nc1ccccc1[N+](=O)[O-])N1CCc2ccccc2C1
InChIInChI=1S/C22H21N3O5/c1-2-13-30-21(26)14-20(24-12-11-16-7-3-4-8-17(16)15-24)22(27)23-18-9-5-6-10-19(18)25(28)29/h1,3-10,20H,11-15H2,(H,23,27)/t20-/m0/s1
InChIKeyVKEITUDFTNTGQJ-FQEVSTJZSA-N
MW407.43 g/mol
LogP2.53
Rot. Bonds7

About prop-2-ynyl (3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-nitroanilino)-4-oxobutanoate

prop-2-ynyl (3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-nitroanilino)-4-oxobutanoate (PubChem CID 26478674) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is prop-2-ynyl (3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-nitroanilino)-4-oxobutanoate.

Molecular Properties

Compound Nameprop-2-ynyl (3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-nitroanilino)-4-oxobutanoate
PubChem CID26478674
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Nameprop-2-ynyl (3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-nitroanilino)-4-oxobutanoate
SMILESC#CCOC(=O)C[C@@H](C(=O)Nc1ccccc1[N+](=O)[O-])N1CCc2ccccc2C1
InChIInChI=1S/C22H21N3O5/c1-2-13-30-21(26)14-20(24-12-11-16-7-3-4-8-17(16)15-24)22(27)23-18-9-5-6-10-19(18)25(28)29/h1,3-10,20H,11-15H2,(H,23,27)/t20-/m0/s1
InChIKeyVKEITUDFTNTGQJ-FQEVSTJZSA-N
XLogP2.53
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

prop-2-ynyl (3S)-4-(2-nitroanilino)-4-oxo-3-pyrrolidin-1-ylbutanoate
CID 7357079
prop-2-ynyl (3S)-4-(2-nitroanilino)-4-oxo-3-pyrrolidin-1-ium-1-ylbutanoate
CID 7357078
(2R)-2-(4-methylpiperazin-1-yl)-N-(2-nitrophenyl)propanamide
CID 8896328
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-nitrophenyl)acetamide
CID 42957082
1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-nitroanilino)butan-1-one
CID 16566035
methyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)hexanoate
CID 112688849
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
methyl (3R)-3-(diethylamino)-4-(2-nitroanilino)-4-oxobutanoate
CID 7310670
1-methoxy-3-(2-nitrophenyl)urea
CID 5118632
1-ethoxy-3-(2-nitrophenyl)urea
CID 5118633
N-(2-nitrophenyl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propanamide
CID 46667378
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-nitrophenyl)propanamide
CID 51167971

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl (3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-nitroanilino)-4-oxobutanoate?
The IUPAC name of prop-2-ynyl (3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-nitroanilino)-4-oxobutanoate (CID 26478674) is prop-2-ynyl (3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-nitroanilino)-4-oxobutanoate.
What is the SMILES notation for prop-2-ynyl (3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-nitroanilino)-4-oxobutanoate?
The canonical SMILES for prop-2-ynyl (3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-nitroanilino)-4-oxobutanoate is C#CCOC(=O)C[C@@H](C(=O)Nc1ccccc1[N+](=O)[O-])N1CCc2ccccc2C1.
What is the InChIKey of prop-2-ynyl (3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-nitroanilino)-4-oxobutanoate?
The InChIKey is VKEITUDFTNTGQJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-2-13-30-21(26)14-20(24-12-11-16-7-3-4-8-17(16)15-24)22(27)23-18-9-5-6-10-19(18)25(28)29/h1,3-10,20H,11-15H2,(H,23,27)/t20-/m0/s1.
What are the key properties of prop-2-ynyl (3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-nitroanilino)-4-oxobutanoate?
prop-2-ynyl (3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-nitroanilino)-4-oxobutanoate has a molecular weight of 407.43 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl (3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-nitroanilino)-4-oxobutanoate is sourced from PubChem (CID 26478674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).