3-(1,3-benzodioxol-5-yl)-3-[[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butanoyl]amino]propanoic acid;hydrochloride

C23H26ClN3O6 — CID 46911723

IUPAC3-(1,3-benzodioxol-5-yl)-3-[[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butanoyl]amino]propanoic acid;hydrochloride
SMILESCl.O=C(O)CC(NC(=O)CCC(=O)Nc1ccc2c(c1)CNCC2)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H25N3O6.ClH/c27-21(25-17-3-1-14-7-8-24-12-16(14)9-17)5-6-22(28)26-18(11-23(29)30)15-2-4-19-20(10-15)32-13-31-19;/h1-4,9-10,18,24H,5-8,11-13H2,(H,25,27)(H,26,28)(H,29,30);1H
InChIKeyDDQGJVDFMFXHHZ-UHFFFAOYSA-N
MW475.93 g/mol
LogP2.53
Rot. Bonds8

About 3-(1,3-benzodioxol-5-yl)-3-[[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butanoyl]amino]propanoic acid;hydrochloride

3-(1,3-benzodioxol-5-yl)-3-[[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butanoyl]amino]propanoic acid;hydrochloride (PubChem CID 46911723) has the molecular formula C23H26ClN3O6 and a molecular weight of 475.93 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-3-[[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butanoyl]amino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-3-[[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butanoyl]amino]propanoic acid;hydrochloride
PubChem CID46911723
Molecular FormulaC23H26ClN3O6
Molecular Weight475.93 g/mol
Exact Mass475.15
IUPAC Name3-(1,3-benzodioxol-5-yl)-3-[[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butanoyl]amino]propanoic acid;hydrochloride
SMILESCl.O=C(O)CC(NC(=O)CCC(=O)Nc1ccc2c(c1)CNCC2)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H25N3O6.ClH/c27-21(25-17-3-1-14-7-8-24-12-16(14)9-17)5-6-22(28)26-18(11-23(29)30)15-2-4-19-20(10-15)32-13-31-19;/h1-4,9-10,18,24H,5-8,11-13H2,(H,25,27)(H,26,28)(H,29,30);1H
InChIKeyDDQGJVDFMFXHHZ-UHFFFAOYSA-N
XLogP2.53
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.93
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-(1,3-benzodioxol-5-yl)-3-[[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butanoyl]amino]propanoic acid;hydrochloride 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

3-(1,3-benzodioxol-5-yl)-3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]propanoic acid
CID 11975697
3-(3-(Carbamoyl)benzamido)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 16049857
3-(3,4-Dimethoxyphenyl)-3-[[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butanoyl]amino]propanoic acid;hydrochloride
CID 49862024
3-(1,3-Benzodioxol-5-yl)-3-[[5-oxo-5-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pentanoyl]amino]propanoic acid;hydrochloride
CID 49862105
3-Benzo[1,3]dioxol-5-yl-3-[3-(4-carbamimidoyl-phenylcarbamoyl)-propionylamino]-propionic acid
CID 9888685
(S)-3-Benzo[1,3]dioxol-5-yl-3-[3-(4-carbamimidoyl-phenylcarbamoyl)-propionylamino]-propionic acid
CID 44316450
N-(1,3-benzodioxol-5-ylmethyl)-1-(3,4-dimethylphenyl)-5-oxo-3-pyrrolidinecarboxamide
CID 2933107
7-(2-Isobutyryl-6,7-dimethoxy-1,2,3,4-tetrahydro-isoquinolin-1-yl)-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3227390
(3S)-N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 7620449
(2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-[(2,5-dimethyl-phenylcarbamoyl)-methyl]-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid
CID 10577388
(2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-[(2,4-dimethyl-phenylcarbamoyl)-methyl]-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid
CID 10625269
(2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-[(2,3-dimethyl-phenylcarbamoyl)-methyl]-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid
CID 10744040

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-[[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butanoyl]amino]propanoic acid;hydrochloride?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-[[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butanoyl]amino]propanoic acid;hydrochloride (CID 46911723) is 3-(1,3-benzodioxol-5-yl)-3-[[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butanoyl]amino]propanoic acid;hydrochloride.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-3-[[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butanoyl]amino]propanoic acid;hydrochloride?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-3-[[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butanoyl]amino]propanoic acid;hydrochloride is Cl.O=C(O)CC(NC(=O)CCC(=O)Nc1ccc2c(c1)CNCC2)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-3-[[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butanoyl]amino]propanoic acid;hydrochloride?
The InChIKey is DDQGJVDFMFXHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6.ClH/c27-21(25-17-3-1-14-7-8-24-12-16(14)9-17)5-6-22(28)26-18(11-23(29)30)15-2-4-19-20(10-15)32-13-31-19;/h1-4,9-10,18,24H,5-8,11-13H2,(H,25,27)(H,26,28)(H,29,30);1H.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-3-[[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butanoyl]amino]propanoic acid;hydrochloride?
3-(1,3-benzodioxol-5-yl)-3-[[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butanoyl]amino]propanoic acid;hydrochloride has a molecular weight of 475.93 g/mol, XLogP of 2.53, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-3-[[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butanoyl]amino]propanoic acid;hydrochloride is sourced from PubChem (CID 46911723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).