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

C25H30N2O7 — CID 13044278

IUPAC2-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOc1cc2c(cc1OC)CN(C(=O)C(C)NC(CCc1ccccc1)C(=O)O)C(C(=O)O)C2
InChIInChI=1S/C25H30N2O7/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)
InChIKeyCMPAGYDKASJORH-UHFFFAOYSA-N
MW470.52 g/mol
LogP2.11
Rot. Bonds10

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

2-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 13044278) has the molecular formula C25H30N2O7 and a molecular weight of 470.52 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.

Molecular Properties

Compound Name2-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID13044278
Molecular FormulaC25H30N2O7
Molecular Weight470.52 g/mol
Exact Mass470.21
IUPAC Name2-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOc1cc2c(cc1OC)CN(C(=O)C(C)NC(CCc1ccccc1)C(=O)O)C(C(=O)O)C2
InChIInChI=1S/C25H30N2O7/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)
InChIKeyCMPAGYDKASJORH-UHFFFAOYSA-N
XLogP2.11
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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?
The IUPAC name of 2-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 13044278) is 2-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
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?
The canonical SMILES for 2-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is COc1cc2c(cc1OC)CN(C(=O)C(C)NC(CCc1ccccc1)C(=O)O)C(C(=O)O)C2.
What is the InChIKey of 2-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is CMPAGYDKASJORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O7/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).
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?
2-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 470.52 g/mol, XLogP of 2.11, 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 is sourced from PubChem (CID 13044278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).