2-amino-1-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidin-1-yl]ethanone

C16H23N3O2 — CID 127248082

IUPAC2-amino-1-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidin-1-yl]ethanone
SMILESNCC(=O)N1CCC(O)(CN2CCc3ccccc3C2)C1
InChIInChI=1S/C16H23N3O2/c17-9-15(20)19-8-6-16(21,12-19)11-18-7-5-13-3-1-2-4-14(13)10-18/h1-4,21H,5-12,17H2
InChIKeyKYHGBSJVRHKKDJ-UHFFFAOYSA-N
MW289.38 g/mol
LogP-0.03
Rot. Bonds3

About 2-amino-1-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidin-1-yl]ethanone

2-amino-1-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidin-1-yl]ethanone (PubChem CID 127248082) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-amino-1-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidin-1-yl]ethanone
PubChem CID127248082
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name2-amino-1-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidin-1-yl]ethanone
SMILESNCC(=O)N1CCC(O)(CN2CCc3ccccc3C2)C1
InChIInChI=1S/C16H23N3O2/c17-9-15(20)19-8-6-16(21,12-19)11-18-7-5-13-3-1-2-4-14(13)10-18/h1-4,21H,5-12,17H2
InChIKeyKYHGBSJVRHKKDJ-UHFFFAOYSA-N
XLogP-0.03
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidin-1-yl]ethanone?
The IUPAC name of 2-amino-1-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidin-1-yl]ethanone (CID 127248082) is 2-amino-1-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-amino-1-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-amino-1-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidin-1-yl]ethanone is NCC(=O)N1CCC(O)(CN2CCc3ccccc3C2)C1.
What is the InChIKey of 2-amino-1-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidin-1-yl]ethanone?
The InChIKey is KYHGBSJVRHKKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c17-9-15(20)19-8-6-16(21,12-19)11-18-7-5-13-3-1-2-4-14(13)10-18/h1-4,21H,5-12,17H2.
What are the key properties of 2-amino-1-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidin-1-yl]ethanone?
2-amino-1-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidin-1-yl]ethanone has a molecular weight of 289.38 g/mol, XLogP of -0.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 127248082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).