(3R)-N'-acetyl-2-benzyl-3,4-dihydro-1H-isoquinoline-3-carbohydrazide

C19H21N3O2 — CID 94372692

IUPAC(3R)-N'-acetyl-2-benzyl-3,4-dihydro-1H-isoquinoline-3-carbohydrazide
SMILESCC(=O)NNC(=O)[C@H]1Cc2ccccc2CN1Cc1ccccc1
InChIInChI=1S/C19H21N3O2/c1-14(23)20-21-19(24)18-11-16-9-5-6-10-17(16)13-22(18)12-15-7-3-2-4-8-15/h2-10,18H,11-13H2,1H3,(H,20,23)(H,21,24)/t18-/m1/s1
InChIKeyTXYNNNXPGQDRLR-GOSISDBHSA-N
MW323.40 g/mol
LogP1.78
Rot. Bonds3

About (3R)-N'-acetyl-2-benzyl-3,4-dihydro-1H-isoquinoline-3-carbohydrazide

(3R)-N'-acetyl-2-benzyl-3,4-dihydro-1H-isoquinoline-3-carbohydrazide (PubChem CID 94372692) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is (3R)-N'-acetyl-2-benzyl-3,4-dihydro-1H-isoquinoline-3-carbohydrazide.

Molecular Properties

Compound Name(3R)-N'-acetyl-2-benzyl-3,4-dihydro-1H-isoquinoline-3-carbohydrazide
PubChem CID94372692
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name(3R)-N'-acetyl-2-benzyl-3,4-dihydro-1H-isoquinoline-3-carbohydrazide
SMILESCC(=O)NNC(=O)[C@H]1Cc2ccccc2CN1Cc1ccccc1
InChIInChI=1S/C19H21N3O2/c1-14(23)20-21-19(24)18-11-16-9-5-6-10-17(16)13-22(18)12-15-7-3-2-4-8-15/h2-10,18H,11-13H2,1H3,(H,20,23)(H,21,24)/t18-/m1/s1
InChIKeyTXYNNNXPGQDRLR-GOSISDBHSA-N
XLogP1.78
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[(4-hydroxyphenyl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 51362628
[2-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 4264806
2-[[4-(methylsulfamoyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 77094995
(3S)-2-(thiophen-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 94882244
(2-benzyl-3,4-dihydro-1H-isoquinolin-3-yl)-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 70814980
2-[(4-hydroxyphenyl)methyl]-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 51361981
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 51362693
(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 7446755
(3S)-2-benzyl-7-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 51440862
(3R)-2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 99930615
2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 17459602
tert-butyl 3-(phenylmethoxycarbonylaminocarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 6733132

Frequently Asked Questions

What is the IUPAC name of (3R)-N'-acetyl-2-benzyl-3,4-dihydro-1H-isoquinoline-3-carbohydrazide?
The IUPAC name of (3R)-N'-acetyl-2-benzyl-3,4-dihydro-1H-isoquinoline-3-carbohydrazide (CID 94372692) is (3R)-N'-acetyl-2-benzyl-3,4-dihydro-1H-isoquinoline-3-carbohydrazide.
What is the SMILES notation for (3R)-N'-acetyl-2-benzyl-3,4-dihydro-1H-isoquinoline-3-carbohydrazide?
The canonical SMILES for (3R)-N'-acetyl-2-benzyl-3,4-dihydro-1H-isoquinoline-3-carbohydrazide is CC(=O)NNC(=O)[C@H]1Cc2ccccc2CN1Cc1ccccc1.
What is the InChIKey of (3R)-N'-acetyl-2-benzyl-3,4-dihydro-1H-isoquinoline-3-carbohydrazide?
The InChIKey is TXYNNNXPGQDRLR-GOSISDBHSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-14(23)20-21-19(24)18-11-16-9-5-6-10-17(16)13-22(18)12-15-7-3-2-4-8-15/h2-10,18H,11-13H2,1H3,(H,20,23)(H,21,24)/t18-/m1/s1.
What are the key properties of (3R)-N'-acetyl-2-benzyl-3,4-dihydro-1H-isoquinoline-3-carbohydrazide?
(3R)-N'-acetyl-2-benzyl-3,4-dihydro-1H-isoquinoline-3-carbohydrazide has a molecular weight of 323.40 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N'-acetyl-2-benzyl-3,4-dihydro-1H-isoquinoline-3-carbohydrazide is sourced from PubChem (CID 94372692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).