5-(2,3-dihydroxypropylamino)-2,4-dihydro-1H-isoquinolin-3-one

C12H16N2O3 — CID 168594667

IUPAC5-(2,3-dihydroxypropylamino)-2,4-dihydro-1H-isoquinolin-3-one
SMILESO=C1Cc2c(cccc2NCC(O)CO)CN1
InChIInChI=1S/C12H16N2O3/c15-7-9(16)6-13-11-3-1-2-8-5-14-12(17)4-10(8)11/h1-3,9,13,15-16H,4-7H2,(H,14,17)
InChIKeyNEIYZMMMSJNPRQ-UHFFFAOYSA-N
MW236.27 g/mol
LogP-0.38
Rot. Bonds4

About 5-(2,3-dihydroxypropylamino)-2,4-dihydro-1H-isoquinolin-3-one

5-(2,3-dihydroxypropylamino)-2,4-dihydro-1H-isoquinolin-3-one (PubChem CID 168594667) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 5-(2,3-dihydroxypropylamino)-2,4-dihydro-1H-isoquinolin-3-one.

Molecular Properties

Compound Name5-(2,3-dihydroxypropylamino)-2,4-dihydro-1H-isoquinolin-3-one
PubChem CID168594667
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name5-(2,3-dihydroxypropylamino)-2,4-dihydro-1H-isoquinolin-3-one
SMILESO=C1Cc2c(cccc2NCC(O)CO)CN1
InChIInChI=1S/C12H16N2O3/c15-7-9(16)6-13-11-3-1-2-8-5-14-12(17)4-10(8)11/h1-3,9,13,15-16H,4-7H2,(H,14,17)
InChIKeyNEIYZMMMSJNPRQ-UHFFFAOYSA-N
XLogP-0.38
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 5-0.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydroxypropylamino)-2,4-dihydro-1H-isoquinolin-3-one?
The IUPAC name of 5-(2,3-dihydroxypropylamino)-2,4-dihydro-1H-isoquinolin-3-one (CID 168594667) is 5-(2,3-dihydroxypropylamino)-2,4-dihydro-1H-isoquinolin-3-one.
What is the SMILES notation for 5-(2,3-dihydroxypropylamino)-2,4-dihydro-1H-isoquinolin-3-one?
The canonical SMILES for 5-(2,3-dihydroxypropylamino)-2,4-dihydro-1H-isoquinolin-3-one is O=C1Cc2c(cccc2NCC(O)CO)CN1.
What is the InChIKey of 5-(2,3-dihydroxypropylamino)-2,4-dihydro-1H-isoquinolin-3-one?
The InChIKey is NEIYZMMMSJNPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c15-7-9(16)6-13-11-3-1-2-8-5-14-12(17)4-10(8)11/h1-3,9,13,15-16H,4-7H2,(H,14,17).
What are the key properties of 5-(2,3-dihydroxypropylamino)-2,4-dihydro-1H-isoquinolin-3-one?
5-(2,3-dihydroxypropylamino)-2,4-dihydro-1H-isoquinolin-3-one has a molecular weight of 236.27 g/mol, XLogP of -0.38, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydroxypropylamino)-2,4-dihydro-1H-isoquinolin-3-one is sourced from PubChem (CID 168594667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).