carbanide;1-[(1R)-6-hydroxy-1-methanidyl-7-methoxy-3,4-dihydro-2H-isoquinolin-1-yl]butan-1-one;yttrium

C16H23NO3Y-2 — CID 59420351

IUPACcarbanide;1-[(1R)-6-hydroxy-1-methanidyl-7-methoxy-3,4-dihydro-2H-isoquinolin-1-yl]butan-1-one;yttrium
SMILES[CH2-][C@@]1(C(=O)CCC)NCCc2cc(O)c(OC)cc21.[CH3-].[Y]
InChIInChI=1S/C15H20NO3.CH3.Y/c1-4-5-14(18)15(2)11-9-13(19-3)12(17)8-10(11)6-7-16-15;;/h8-9,16-17H,2,4-7H2,1,3H3;1H3;/q2*-1;/t15-;;/m1../s1
InChIKeyFAEKQLPIPYTZPV-QCUBGVIVSA-N
MW366.27 g/mol
LogP2.39
Rot. Bonds4

About carbanide;1-[(1R)-6-hydroxy-1-methanidyl-7-methoxy-3,4-dihydro-2H-isoquinolin-1-yl]butan-1-one;yttrium

carbanide;1-[(1R)-6-hydroxy-1-methanidyl-7-methoxy-3,4-dihydro-2H-isoquinolin-1-yl]butan-1-one;yttrium (PubChem CID 59420351) has the molecular formula C16H23NO3Y-2 and a molecular weight of 366.27 g/mol. Its IUPAC name is carbanide;1-[(1R)-6-hydroxy-1-methanidyl-7-methoxy-3,4-dihydro-2H-isoquinolin-1-yl]butan-1-one;yttrium.

Molecular Properties

Compound Namecarbanide;1-[(1R)-6-hydroxy-1-methanidyl-7-methoxy-3,4-dihydro-2H-isoquinolin-1-yl]butan-1-one;yttrium
PubChem CID59420351
Molecular FormulaC16H23NO3Y-2
Molecular Weight366.27 g/mol
Exact Mass366.07
IUPAC Namecarbanide;1-[(1R)-6-hydroxy-1-methanidyl-7-methoxy-3,4-dihydro-2H-isoquinolin-1-yl]butan-1-one;yttrium
SMILES[CH2-][C@@]1(C(=O)CCC)NCCc2cc(O)c(OC)cc21.[CH3-].[Y]
InChIInChI=1S/C15H20NO3.CH3.Y/c1-4-5-14(18)15(2)11-9-13(19-3)12(17)8-10(11)6-7-16-15;;/h8-9,16-17H,2,4-7H2,1,3H3;1H3;/q2*-1;/t15-;;/m1../s1
InChIKeyFAEKQLPIPYTZPV-QCUBGVIVSA-N
XLogP2.39
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.27
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbanide;1-[(1R)-6-hydroxy-1-methanidyl-7-methoxy-3,4-dihydro-2H-isoquinolin-1-yl]butan-1-one;yttrium?
The IUPAC name of carbanide;1-[(1R)-6-hydroxy-1-methanidyl-7-methoxy-3,4-dihydro-2H-isoquinolin-1-yl]butan-1-one;yttrium (CID 59420351) is carbanide;1-[(1R)-6-hydroxy-1-methanidyl-7-methoxy-3,4-dihydro-2H-isoquinolin-1-yl]butan-1-one;yttrium.
What is the SMILES notation for carbanide;1-[(1R)-6-hydroxy-1-methanidyl-7-methoxy-3,4-dihydro-2H-isoquinolin-1-yl]butan-1-one;yttrium?
The canonical SMILES for carbanide;1-[(1R)-6-hydroxy-1-methanidyl-7-methoxy-3,4-dihydro-2H-isoquinolin-1-yl]butan-1-one;yttrium is [CH2-][C@@]1(C(=O)CCC)NCCc2cc(O)c(OC)cc21.[CH3-].[Y].
What is the InChIKey of carbanide;1-[(1R)-6-hydroxy-1-methanidyl-7-methoxy-3,4-dihydro-2H-isoquinolin-1-yl]butan-1-one;yttrium?
The InChIKey is FAEKQLPIPYTZPV-QCUBGVIVSA-N. The full InChI is InChI=1S/C15H20NO3.CH3.Y/c1-4-5-14(18)15(2)11-9-13(19-3)12(17)8-10(11)6-7-16-15;;/h8-9,16-17H,2,4-7H2,1,3H3;1H3;/q2*-1;/t15-;;/m1../s1.
What are the key properties of carbanide;1-[(1R)-6-hydroxy-1-methanidyl-7-methoxy-3,4-dihydro-2H-isoquinolin-1-yl]butan-1-one;yttrium?
carbanide;1-[(1R)-6-hydroxy-1-methanidyl-7-methoxy-3,4-dihydro-2H-isoquinolin-1-yl]butan-1-one;yttrium has a molecular weight of 366.27 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;1-[(1R)-6-hydroxy-1-methanidyl-7-methoxy-3,4-dihydro-2H-isoquinolin-1-yl]butan-1-one;yttrium is sourced from PubChem (CID 59420351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).