N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylisoquinoline-1-carboxamide

C20H18N2O3 — CID 95148453

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylisoquinoline-1-carboxamide
SMILESCN(C[C@H]1COc2ccccc2O1)C(=O)c1nccc2ccccc12
InChIInChI=1S/C20H18N2O3/c1-22(12-15-13-24-17-8-4-5-9-18(17)25-15)20(23)19-16-7-3-2-6-14(16)10-11-21-19/h2-11,15H,12-13H2,1H3/t15-/m0/s1
InChIKeyAFHAOJAIBMBUBD-HNNXBMFYSA-N
MW334.38 g/mol
LogP3.15
Rot. Bonds3

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylisoquinoline-1-carboxamide

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylisoquinoline-1-carboxamide (PubChem CID 95148453) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylisoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylisoquinoline-1-carboxamide
PubChem CID95148453
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylisoquinoline-1-carboxamide
SMILESCN(C[C@H]1COc2ccccc2O1)C(=O)c1nccc2ccccc12
InChIInChI=1S/C20H18N2O3/c1-22(12-15-13-24-17-8-4-5-9-18(17)25-15)20(23)19-16-7-3-2-6-14(16)10-11-21-19/h2-11,15H,12-13H2,1H3/t15-/m0/s1
InChIKeyAFHAOJAIBMBUBD-HNNXBMFYSA-N
XLogP3.15
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylpyrazine-2-carboxamide
CID 42942619
N-[[(2R)-1,4-dioxan-2-yl]methyl]-N-methylisoquinoline-1-carboxamide
CID 29115615
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide
CID 27793935
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-oxo-3-phenylphthalazine-1-carboxamide
CID 17450157
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-hydroxy-N-methylbenzamide
CID 43009601
N-[(2-hydroxycyclohexyl)methyl]-N-methylisoquinoline-1-carboxamide
CID 110003844
5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylcarbamoyl]pyridine-2-carboxylic acid
CID 125149975
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyrazol-1-ylacetamide
CID 94017188
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,2,3-trimethylquinoxaline-6-carboxamide
CID 42894511
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-oxochromene-2-carboxamide
CID 31979910
4-bromo-5-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide
CID 48590148
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 124967540

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylisoquinoline-1-carboxamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylisoquinoline-1-carboxamide (CID 95148453) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylisoquinoline-1-carboxamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylisoquinoline-1-carboxamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylisoquinoline-1-carboxamide is CN(C[C@H]1COc2ccccc2O1)C(=O)c1nccc2ccccc12.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylisoquinoline-1-carboxamide?
The InChIKey is AFHAOJAIBMBUBD-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-22(12-15-13-24-17-8-4-5-9-18(17)25-15)20(23)19-16-7-3-2-6-14(16)10-11-21-19/h2-11,15H,12-13H2,1H3/t15-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylisoquinoline-1-carboxamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylisoquinoline-1-carboxamide has a molecular weight of 334.38 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylisoquinoline-1-carboxamide is sourced from PubChem (CID 95148453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).