2-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride

C25H31ClN2O7 — CID 56844151

IUPAC2-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride
SMILESCOc1cc2c(cc1OC)CN(C(=O)C(C)NC(CCc1ccccc1)C(=O)O)C(C(=O)O)C2.Cl
InChIInChI=1S/C25H30N2O7.ClH/c1-15(26-19(24(29)30)10-9-16-7-5-4-6-8-16)23(28)27-14-18-13-22(34-3)21(33-2)12-17(18)11-20(27)25(31)32;/h4-8,12-13,15,19-20,26H,9-11,14H2,1-3H3,(H,29,30)(H,31,32);1H
InChIKeyZVLZMESUJYRKKI-UHFFFAOYSA-N
MW506.98 g/mol
LogP2.53
Rot. Bonds10

About 2-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride

2-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride (PubChem CID 56844151) has the molecular formula C25H31ClN2O7 and a molecular weight of 506.98 g/mol. Its IUPAC name is 2-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride
PubChem CID56844151
Molecular FormulaC25H31ClN2O7
Molecular Weight506.98 g/mol
Exact Mass506.18
IUPAC Name2-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride
SMILESCOc1cc2c(cc1OC)CN(C(=O)C(C)NC(CCc1ccccc1)C(=O)O)C(C(=O)O)C2.Cl
InChIInChI=1S/C25H30N2O7.ClH/c1-15(26-19(24(29)30)10-9-16-7-5-4-6-8-16)23(28)27-14-18-13-22(34-3)21(33-2)12-17(18)11-20(27)25(31)32;/h4-8,12-13,15,19-20,26H,9-11,14H2,1-3H3,(H,29,30)(H,31,32);1H
InChIKeyZVLZMESUJYRKKI-UHFFFAOYSA-N
XLogP2.53
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.98
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-2-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 59995727
2-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride
CID 6850790
2-[[(2S)-1-[(3S)-6,7-dimethoxy-3-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid
CID 58153661
benzyl (3S)-6,7-dimethoxy-2-[(2S)-2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 58153794
6,7-dimethoxy-2-[2-[[1-(3-nitrooxypropoxy)-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 58862174
tert-butyl 2-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 76688544
(3R)-2-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 51387704
(Z)-but-2-enedioic acid;tert-butyl (3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 71750756
(3R)-2-[(2S)-2-[[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride
CID 71750758
[(2S)-1-[(3S)-3-carboxy-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azanium
CID 24848376
sodium;(3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydride
CID 173149694
magnesium;carbonic acid;bis((3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid);hydride
CID 173133305

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride?
The IUPAC name of 2-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride (CID 56844151) is 2-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride?
The canonical SMILES for 2-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride is COc1cc2c(cc1OC)CN(C(=O)C(C)NC(CCc1ccccc1)C(=O)O)C(C(=O)O)C2.Cl.
What is the InChIKey of 2-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride?
The InChIKey is ZVLZMESUJYRKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O7.ClH/c1-15(26-19(24(29)30)10-9-16-7-5-4-6-8-16)23(28)27-14-18-13-22(34-3)21(33-2)12-17(18)11-20(27)25(31)32;/h4-8,12-13,15,19-20,26H,9-11,14H2,1-3H3,(H,29,30)(H,31,32);1H.
What are the key properties of 2-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride?
2-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride has a molecular weight of 506.98 g/mol, XLogP of 2.53, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 56844151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).