4-(8-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-dihydroimidazol-2-one

C13H14N4O2 — CID 114522938

IUPAC4-(8-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-dihydroimidazol-2-one
SMILESNc1cccc2c1CN(C(=O)c1c[nH]c(=O)[nH]1)CC2
InChIInChI=1S/C13H14N4O2/c14-10-3-1-2-8-4-5-17(7-9(8)10)12(18)11-6-15-13(19)16-11/h1-3,6H,4-5,7,14H2,(H2,15,16,19)
InChIKeyDUAKTJLAFIOECB-UHFFFAOYSA-N
MW258.28 g/mol
LogP0.48
Rot. Bonds1

About 4-(8-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-dihydroimidazol-2-one

4-(8-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-dihydroimidazol-2-one (PubChem CID 114522938) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 4-(8-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-dihydroimidazol-2-one.

Molecular Properties

Compound Name4-(8-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-dihydroimidazol-2-one
PubChem CID114522938
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name4-(8-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-dihydroimidazol-2-one
SMILESNc1cccc2c1CN(C(=O)c1c[nH]c(=O)[nH]1)CC2
InChIInChI=1S/C13H14N4O2/c14-10-3-1-2-8-4-5-17(7-9(8)10)12(18)11-6-15-13(19)16-11/h1-3,6H,4-5,7,14H2,(H2,15,16,19)
InChIKeyDUAKTJLAFIOECB-UHFFFAOYSA-N
XLogP0.48
TPSA94.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(8-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-dihydroimidazol-2-one?
The IUPAC name of 4-(8-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-dihydroimidazol-2-one (CID 114522938) is 4-(8-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-dihydroimidazol-2-one.
What is the SMILES notation for 4-(8-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-dihydroimidazol-2-one?
The canonical SMILES for 4-(8-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-dihydroimidazol-2-one is Nc1cccc2c1CN(C(=O)c1c[nH]c(=O)[nH]1)CC2.
What is the InChIKey of 4-(8-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-dihydroimidazol-2-one?
The InChIKey is DUAKTJLAFIOECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c14-10-3-1-2-8-4-5-17(7-9(8)10)12(18)11-6-15-13(19)16-11/h1-3,6H,4-5,7,14H2,(H2,15,16,19).
What are the key properties of 4-(8-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-dihydroimidazol-2-one?
4-(8-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-dihydroimidazol-2-one has a molecular weight of 258.28 g/mol, XLogP of 0.48, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-dihydroimidazol-2-one is sourced from PubChem (CID 114522938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).