2-isocyano-5-methyl-3,4-dihydro-1H-isoquinoline;5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide

C22H26N4O — CID 159115655

IUPAC2-isocyano-5-methyl-3,4-dihydro-1H-isoquinoline;5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCc1cccc2c1CCN(C(N)=O)C2.[C-]#[N+]N1CCc2c(C)cccc2C1
InChIInChI=1S/C11H14N2O.C11H12N2/c1-8-3-2-4-9-7-13(11(12)14)6-5-10(8)9;1-9-4-3-5-10-8-13(12-2)7-6-11(9)10/h2-4H,5-7H2,1H3,(H2,12,14);3-5H,6-8H2,1H3
InChIKeyKFAVKJLQFUNBDT-UHFFFAOYSA-N
MW362.48 g/mol
LogP3.62
Rot. Bonds

About 2-isocyano-5-methyl-3,4-dihydro-1H-isoquinoline;5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide

2-isocyano-5-methyl-3,4-dihydro-1H-isoquinoline;5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 159115655) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is 2-isocyano-5-methyl-3,4-dihydro-1H-isoquinoline;5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name2-isocyano-5-methyl-3,4-dihydro-1H-isoquinoline;5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID159115655
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name2-isocyano-5-methyl-3,4-dihydro-1H-isoquinoline;5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCc1cccc2c1CCN(C(N)=O)C2.[C-]#[N+]N1CCc2c(C)cccc2C1
InChIInChI=1S/C11H14N2O.C11H12N2/c1-8-3-2-4-9-7-13(11(12)14)6-5-10(8)9;1-9-4-3-5-10-8-13(12-2)7-6-11(9)10/h2-4H,5-7H2,1H3,(H2,12,14);3-5H,6-8H2,1H3
InChIKeyKFAVKJLQFUNBDT-UHFFFAOYSA-N
XLogP3.62
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-isocyano-5-methyl-3,4-dihydro-1H-isoquinoline;5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 2-isocyano-5-methyl-3,4-dihydro-1H-isoquinoline;5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 159115655) is 2-isocyano-5-methyl-3,4-dihydro-1H-isoquinoline;5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 2-isocyano-5-methyl-3,4-dihydro-1H-isoquinoline;5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 2-isocyano-5-methyl-3,4-dihydro-1H-isoquinoline;5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide is Cc1cccc2c1CCN(C(N)=O)C2.[C-]#[N+]N1CCc2c(C)cccc2C1.
What is the InChIKey of 2-isocyano-5-methyl-3,4-dihydro-1H-isoquinoline;5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is KFAVKJLQFUNBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O.C11H12N2/c1-8-3-2-4-9-7-13(11(12)14)6-5-10(8)9;1-9-4-3-5-10-8-13(12-2)7-6-11(9)10/h2-4H,5-7H2,1H3,(H2,12,14);3-5H,6-8H2,1H3.
What are the key properties of 2-isocyano-5-methyl-3,4-dihydro-1H-isoquinoline;5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
2-isocyano-5-methyl-3,4-dihydro-1H-isoquinoline;5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 362.48 g/mol, XLogP of 3.62, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-5-methyl-3,4-dihydro-1H-isoquinoline;5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 159115655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).