(2S,4S)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-phenoxy-1-prop-2-enoylpyrrolidine-2-carboxamide

C24H27N3O3 — CID 172887192

IUPAC(2S,4S)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-phenoxy-1-prop-2-enoylpyrrolidine-2-carboxamide
SMILESC=CC(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)Nc1ccc2c(c1)CN(C)CC2
InChIInChI=1S/C24H27N3O3/c1-3-23(28)27-16-21(30-20-7-5-4-6-8-20)14-22(27)24(29)25-19-10-9-17-11-12-26(2)15-18(17)13-19/h3-10,13,21-22H,1,11-12,14-16H2,2H3,(H,25,29)/t21-,22-/m0/s1
InChIKeyHXIBCOHJCKJGPI-VXKWHMMOSA-N
MW405.50 g/mol
LogP2.85
Rot. Bonds5

About (2S,4S)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-phenoxy-1-prop-2-enoylpyrrolidine-2-carboxamide

(2S,4S)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-phenoxy-1-prop-2-enoylpyrrolidine-2-carboxamide (PubChem CID 172887192) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is (2S,4S)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-phenoxy-1-prop-2-enoylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-phenoxy-1-prop-2-enoylpyrrolidine-2-carboxamide
PubChem CID172887192
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name(2S,4S)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-phenoxy-1-prop-2-enoylpyrrolidine-2-carboxamide
SMILESC=CC(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)Nc1ccc2c(c1)CN(C)CC2
InChIInChI=1S/C24H27N3O3/c1-3-23(28)27-16-21(30-20-7-5-4-6-8-20)14-22(27)24(29)25-19-10-9-17-11-12-26(2)15-18(17)13-19/h3-10,13,21-22H,1,11-12,14-16H2,2H3,(H,25,29)/t21-,22-/m0/s1
InChIKeyHXIBCOHJCKJGPI-VXKWHMMOSA-N
XLogP2.85
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S,4S)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-phenoxy-1-prop-2-enoylpyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,4R)-1-N-(4-chlorophenyl)-4-methoxy-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide
CID 16722214
1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(3-phenylmethoxyphenyl)urea
CID 54334124
(2R,4R)-1-N-(4-chlorophenyl)-4-methoxy-1-N-methyl-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide
CID 24856462
(2R)-1-N-(4-chlorophenyl)-4-methoxy-2-N-(3-methyl-5-methylidene-2,4-dihydro-1H-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide
CID 143526113
(2S,4S)-N-(3-methylbenzimidazol-5-yl)-4-phenyl-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 172887245
(2R,4R)-1-N-(5-chloro-2-pyridinyl)-4-methoxy-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide
CID 24857779
CID 89337135
CID 89337135
(2R,4R)-4-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrrolidine-2-carboxamide
CID 68643691
1-(3-benzoylphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea
CID 44533311
2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 18687364
N-(2,3-dihydro-1H-inden-5-yl)-2-oxo-2-(4-phenoxypiperidin-1-yl)acetamide
CID 47695218
(2S,4S)-1-methyl-4-phenoxypyrrolidine-2-carboxylic acid
CID 58778842

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-phenoxy-1-prop-2-enoylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-phenoxy-1-prop-2-enoylpyrrolidine-2-carboxamide (CID 172887192) is (2S,4S)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-phenoxy-1-prop-2-enoylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-phenoxy-1-prop-2-enoylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-phenoxy-1-prop-2-enoylpyrrolidine-2-carboxamide is C=CC(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)Nc1ccc2c(c1)CN(C)CC2.
What is the InChIKey of (2S,4S)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-phenoxy-1-prop-2-enoylpyrrolidine-2-carboxamide?
The InChIKey is HXIBCOHJCKJGPI-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-3-23(28)27-16-21(30-20-7-5-4-6-8-20)14-22(27)24(29)25-19-10-9-17-11-12-26(2)15-18(17)13-19/h3-10,13,21-22H,1,11-12,14-16H2,2H3,(H,25,29)/t21-,22-/m0/s1.
What are the key properties of (2S,4S)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-phenoxy-1-prop-2-enoylpyrrolidine-2-carboxamide?
(2S,4S)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-phenoxy-1-prop-2-enoylpyrrolidine-2-carboxamide has a molecular weight of 405.50 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-phenoxy-1-prop-2-enoylpyrrolidine-2-carboxamide is sourced from PubChem (CID 172887192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).