N-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C18H20N2O3 — CID 970036

IUPACN-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1ccc(NC(=O)N2CCc3ccccc3C2)cc1OC
InChIInChI=1S/C18H20N2O3/c1-22-16-8-7-15(11-17(16)23-2)19-18(21)20-10-9-13-5-3-4-6-14(13)12-20/h3-8,11H,9-10,12H2,1-2H3,(H,19,21)
InChIKeyRNTRIHXDCDUVDE-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.29
Rot. Bonds3

About N-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 970036) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID970036
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC NameN-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1ccc(NC(=O)N2CCc3ccccc3C2)cc1OC
InChIInChI=1S/C18H20N2O3/c1-22-16-8-7-15(11-17(16)23-2)19-18(21)20-10-9-13-5-3-4-6-14(13)12-20/h3-8,11H,9-10,12H2,1-2H3,(H,19,21)
InChIKeyRNTRIHXDCDUVDE-UHFFFAOYSA-N
XLogP3.29
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 970036) is N-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1ccc(NC(=O)N2CCc3ccccc3C2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is RNTRIHXDCDUVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-22-16-8-7-15(11-17(16)23-2)19-18(21)20-10-9-13-5-3-4-6-14(13)12-20/h3-8,11H,9-10,12H2,1-2H3,(H,19,21).
What are the key properties of N-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 312.37 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 970036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).