molecular hydrogen;N-(propan-2-yloxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C14H22N2O2 — CID 171659201

IUPACmolecular hydrogen;N-(propan-2-yloxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(C)OCNC(=O)N1CCc2ccccc2C1.[H][H]
InChIInChI=1S/C14H20N2O2.H2/c1-11(2)18-10-15-14(17)16-8-7-12-5-3-4-6-13(12)9-16;/h3-6,11H,7-10H2,1-2H3,(H,15,17);1H
InChIKeyBLIFIHPTNNBFDS-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.38
Rot. Bonds3

About molecular hydrogen;N-(propan-2-yloxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

molecular hydrogen;N-(propan-2-yloxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 171659201) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is molecular hydrogen;N-(propan-2-yloxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Namemolecular hydrogen;N-(propan-2-yloxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID171659201
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Namemolecular hydrogen;N-(propan-2-yloxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(C)OCNC(=O)N1CCc2ccccc2C1.[H][H]
InChIInChI=1S/C14H20N2O2.H2/c1-11(2)18-10-15-14(17)16-8-7-12-5-3-4-6-13(12)9-16;/h3-6,11H,7-10H2,1-2H3,(H,15,17);1H
InChIKeyBLIFIHPTNNBFDS-UHFFFAOYSA-N
XLogP2.38
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze molecular hydrogen;N-(propan-2-yloxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;N-(propan-2-yloxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of molecular hydrogen;N-(propan-2-yloxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 171659201) is molecular hydrogen;N-(propan-2-yloxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for molecular hydrogen;N-(propan-2-yloxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for molecular hydrogen;N-(propan-2-yloxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is CC(C)OCNC(=O)N1CCc2ccccc2C1.[H][H].
What is the InChIKey of molecular hydrogen;N-(propan-2-yloxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is BLIFIHPTNNBFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2.H2/c1-11(2)18-10-15-14(17)16-8-7-12-5-3-4-6-13(12)9-16;/h3-6,11H,7-10H2,1-2H3,(H,15,17);1H.
What are the key properties of molecular hydrogen;N-(propan-2-yloxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
molecular hydrogen;N-(propan-2-yloxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 250.34 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;N-(propan-2-yloxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 171659201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).