N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylisoquinoline-1-carboxamide

C21H20N2O2 — CID 95284325

IUPACN-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylisoquinoline-1-carboxamide
SMILESCN(C[C@@H]1OCCc2ccccc21)C(=O)c1nccc2ccccc12
InChIInChI=1S/C21H20N2O2/c1-23(14-19-17-8-4-2-7-16(17)11-13-25-19)21(24)20-18-9-5-3-6-15(18)10-12-22-20/h2-10,12,19H,11,13-14H2,1H3/t19-/m0/s1
InChIKeyMQHPVALMYWHNOQ-IBGZPJMESA-N
MW332.40 g/mol
LogP3.62
Rot. Bonds3

About N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylisoquinoline-1-carboxamide

N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylisoquinoline-1-carboxamide (PubChem CID 95284325) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylisoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylisoquinoline-1-carboxamide
PubChem CID95284325
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC NameN-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylisoquinoline-1-carboxamide
SMILESCN(C[C@@H]1OCCc2ccccc21)C(=O)c1nccc2ccccc12
InChIInChI=1S/C21H20N2O2/c1-23(14-19-17-8-4-2-7-16(17)11-13-25-19)21(24)20-18-9-5-3-6-15(18)10-12-22-20/h2-10,12,19H,11,13-14H2,1H3/t19-/m0/s1
InChIKeyMQHPVALMYWHNOQ-IBGZPJMESA-N
XLogP3.62
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N,2,5-trimethyl-1H-imidazole-4-carboxamide
CID 138036603
N-[[(2R)-1,4-dioxan-2-yl]methyl]-N-methylisoquinoline-1-carboxamide
CID 29115615
N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3,4,5-trifluoro-N-methylbenzamide
CID 95292524
N-[(2-hydroxycyclohexyl)methyl]-N-methylisoquinoline-1-carboxamide
CID 110003844
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylisoquinoline-1-carboxamide
CID 95148453
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 154799227
2-[3,4-dihydro-1H-isochromen-1-ylmethyl(methyl)amino]-N-(pyridin-3-ylmethyl)acetamide
CID 75370672
N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2,4-dimethoxy-N-methylbenzamide
CID 96998330
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methyl-5-(morpholin-4-ylmethyl)furan-2-carboxamide
CID 46957401
(3S)-N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methyl-6-oxopiperidine-3-carboxamide
CID 95273672
methyl 2-[3,4-dihydro-1H-isochromen-1-ylmethyl(methyl)amino]acetate
CID 62737324
(2R)-N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamide
CID 92606011

Frequently Asked Questions

What is the IUPAC name of N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylisoquinoline-1-carboxamide?
The IUPAC name of N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylisoquinoline-1-carboxamide (CID 95284325) is N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylisoquinoline-1-carboxamide.
What is the SMILES notation for N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylisoquinoline-1-carboxamide?
The canonical SMILES for N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylisoquinoline-1-carboxamide is CN(C[C@@H]1OCCc2ccccc21)C(=O)c1nccc2ccccc12.
What is the InChIKey of N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylisoquinoline-1-carboxamide?
The InChIKey is MQHPVALMYWHNOQ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H20N2O2/c1-23(14-19-17-8-4-2-7-16(17)11-13-25-19)21(24)20-18-9-5-3-6-15(18)10-12-22-20/h2-10,12,19H,11,13-14H2,1H3/t19-/m0/s1.
What are the key properties of N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylisoquinoline-1-carboxamide?
N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylisoquinoline-1-carboxamide has a molecular weight of 332.40 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylisoquinoline-1-carboxamide is sourced from PubChem (CID 95284325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).