2-[[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-methylamino]methyl]-5,6,7,8-tetrahydrocinnolin-3-one

C20H25N3O2 — CID 99798108

IUPAC2-[[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-methylamino]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESCN(C[C@@H]1OCCc2ccccc21)Cn1nc2c(cc1=O)CCCC2
InChIInChI=1S/C20H25N3O2/c1-22(13-19-17-8-4-2-6-15(17)10-11-25-19)14-23-20(24)12-16-7-3-5-9-18(16)21-23/h2,4,6,8,12,19H,3,5,7,9-11,13-14H2,1H3/t19-/m0/s1
InChIKeyUYQNVOPNBAFLRW-IBGZPJMESA-N
MW339.44 g/mol
LogP2.33
Rot. Bonds4

About 2-[[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-methylamino]methyl]-5,6,7,8-tetrahydrocinnolin-3-one

2-[[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-methylamino]methyl]-5,6,7,8-tetrahydrocinnolin-3-one (PubChem CID 99798108) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-[[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-methylamino]methyl]-5,6,7,8-tetrahydrocinnolin-3-one.

Molecular Properties

Compound Name2-[[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-methylamino]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
PubChem CID99798108
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name2-[[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-methylamino]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESCN(C[C@@H]1OCCc2ccccc21)Cn1nc2c(cc1=O)CCCC2
InChIInChI=1S/C20H25N3O2/c1-22(13-19-17-8-4-2-6-15(17)10-11-25-19)14-23-20(24)12-16-7-3-5-9-18(16)21-23/h2,4,6,8,12,19H,3,5,7,9-11,13-14H2,1H3/t19-/m0/s1
InChIKeyUYQNVOPNBAFLRW-IBGZPJMESA-N
XLogP2.33
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-methylamino]methyl]-5,6,7,8-tetrahydrocinnolin-3-one with MolForge

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Related Compounds

N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methyl-1-(5,6,7,8-tetrahydrocinnolin-3-yl)azetidin-3-amine
CID 126919668
1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-N-[[3-methyl-5-(2-methylphenyl)-1,2,4-triazol-1-yl]methyl]methanamine
CID 71879882
methyl 2-[3,4-dihydro-1H-isochromen-1-ylmethyl(methyl)amino]acetate
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6-amino-2-(3,4-dihydro-1H-isochromen-1-ylmethyl)pyridazin-3-one
CID 116788178
N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3,4,5-trifluoro-N-methylbenzamide
CID 95292524
N'-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N',2,2-trimethylpropane-1,3-diamine
CID 79652460
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
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(3S)-3-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-methylamino]-1-propan-2-ylpyrrolidin-2-one
CID 99107172
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methyl-1-piperidin-3-ylmethanamine
CID 103815781
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-ethylpentan-3-amine
CID 65039540
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3,5-diethylpyrazole
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2-(2-chloroethoxy)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methylethanamine
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Frequently Asked Questions

What is the IUPAC name of 2-[[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-methylamino]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The IUPAC name of 2-[[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-methylamino]methyl]-5,6,7,8-tetrahydrocinnolin-3-one (CID 99798108) is 2-[[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-methylamino]methyl]-5,6,7,8-tetrahydrocinnolin-3-one.
What is the SMILES notation for 2-[[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-methylamino]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The canonical SMILES for 2-[[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-methylamino]methyl]-5,6,7,8-tetrahydrocinnolin-3-one is CN(C[C@@H]1OCCc2ccccc21)Cn1nc2c(cc1=O)CCCC2.
What is the InChIKey of 2-[[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-methylamino]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The InChIKey is UYQNVOPNBAFLRW-IBGZPJMESA-N. The full InChI is InChI=1S/C20H25N3O2/c1-22(13-19-17-8-4-2-6-15(17)10-11-25-19)14-23-20(24)12-16-7-3-5-9-18(16)21-23/h2,4,6,8,12,19H,3,5,7,9-11,13-14H2,1H3/t19-/m0/s1.
What are the key properties of 2-[[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-methylamino]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
2-[[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-methylamino]methyl]-5,6,7,8-tetrahydrocinnolin-3-one has a molecular weight of 339.44 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-methylamino]methyl]-5,6,7,8-tetrahydrocinnolin-3-one is sourced from PubChem (CID 99798108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).