3-[1-methyl-7-[(2-piperidin-4-yloxyacetyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid

C20H29N3O4 — CID 19067140

IUPAC3-[1-methyl-7-[(2-piperidin-4-yloxyacetyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
SMILESCC1c2cc(NC(=O)COC3CCNCC3)ccc2CCN1CCC(=O)O
InChIInChI=1S/C20H29N3O4/c1-14-18-12-16(22-19(24)13-27-17-4-8-21-9-5-17)3-2-15(18)6-10-23(14)11-7-20(25)26/h2-3,12,14,17,21H,4-11,13H2,1H3,(H,22,24)(H,25,26)
InChIKeyUISXYUYDSXIRIB-UHFFFAOYSA-N
MW375.47 g/mol
LogP1.79
Rot. Bonds7

About 3-[1-methyl-7-[(2-piperidin-4-yloxyacetyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid

3-[1-methyl-7-[(2-piperidin-4-yloxyacetyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid (PubChem CID 19067140) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is 3-[1-methyl-7-[(2-piperidin-4-yloxyacetyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-methyl-7-[(2-piperidin-4-yloxyacetyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
PubChem CID19067140
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name3-[1-methyl-7-[(2-piperidin-4-yloxyacetyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
SMILESCC1c2cc(NC(=O)COC3CCNCC3)ccc2CCN1CCC(=O)O
InChIInChI=1S/C20H29N3O4/c1-14-18-12-16(22-19(24)13-27-17-4-8-21-9-5-17)3-2-15(18)6-10-23(14)11-7-20(25)26/h2-3,12,14,17,21H,4-11,13H2,1H3,(H,22,24)(H,25,26)
InChIKeyUISXYUYDSXIRIB-UHFFFAOYSA-N
XLogP1.79
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-methyl-7-[(2-piperidin-4-yloxyacetyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid?
The IUPAC name of 3-[1-methyl-7-[(2-piperidin-4-yloxyacetyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid (CID 19067140) is 3-[1-methyl-7-[(2-piperidin-4-yloxyacetyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-methyl-7-[(2-piperidin-4-yloxyacetyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-methyl-7-[(2-piperidin-4-yloxyacetyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid is CC1c2cc(NC(=O)COC3CCNCC3)ccc2CCN1CCC(=O)O.
What is the InChIKey of 3-[1-methyl-7-[(2-piperidin-4-yloxyacetyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid?
The InChIKey is UISXYUYDSXIRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-14-18-12-16(22-19(24)13-27-17-4-8-21-9-5-17)3-2-15(18)6-10-23(14)11-7-20(25)26/h2-3,12,14,17,21H,4-11,13H2,1H3,(H,22,24)(H,25,26).
What are the key properties of 3-[1-methyl-7-[(2-piperidin-4-yloxyacetyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid?
3-[1-methyl-7-[(2-piperidin-4-yloxyacetyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid has a molecular weight of 375.47 g/mol, XLogP of 1.79, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methyl-7-[(2-piperidin-4-yloxyacetyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid is sourced from PubChem (CID 19067140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).