(3S)-3-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-methylamino]-1-propan-2-ylpyrrolidin-2-one

C18H26N2O2 — CID 99107172

IUPAC(3S)-3-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-methylamino]-1-propan-2-ylpyrrolidin-2-one
SMILESCC(C)N1CC[C@H](N(C)C[C@@H]2OCCc3ccccc32)C1=O
InChIInChI=1S/C18H26N2O2/c1-13(2)20-10-8-16(18(20)21)19(3)12-17-15-7-5-4-6-14(15)9-11-22-17/h4-7,13,16-17H,8-12H2,1-3H3/t16-,17-/m0/s1
InChIKeyHMNMJTSVJGWOTM-IRXDYDNUSA-N
MW302.42 g/mol
LogP2.24
Rot. Bonds4

About (3S)-3-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-methylamino]-1-propan-2-ylpyrrolidin-2-one

(3S)-3-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-methylamino]-1-propan-2-ylpyrrolidin-2-one (PubChem CID 99107172) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is (3S)-3-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-methylamino]-1-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-methylamino]-1-propan-2-ylpyrrolidin-2-one
PubChem CID99107172
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name(3S)-3-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-methylamino]-1-propan-2-ylpyrrolidin-2-one
SMILESCC(C)N1CC[C@H](N(C)C[C@@H]2OCCc3ccccc32)C1=O
InChIInChI=1S/C18H26N2O2/c1-13(2)20-10-8-16(18(20)21)19(3)12-17-15-7-5-4-6-14(15)9-11-22-17/h4-7,13,16-17H,8-12H2,1-3H3/t16-,17-/m0/s1
InChIKeyHMNMJTSVJGWOTM-IRXDYDNUSA-N
XLogP2.24
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[3,4-dihydro-1H-isochromen-1-ylmethyl(methyl)amino]acetate
CID 62737324
(3R)-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(3-methoxypropyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 92607441
3-(3,4-dihydro-1H-isochromen-1-yl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 79093089
2-(2-chloroethoxy)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methylethanamine
CID 114242586
N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3,4,5-trifluoro-N-methylbenzamide
CID 95292524
(3S)-N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methyl-6-oxopiperidine-3-carboxamide
CID 95273672
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-(5,6,7,8-tetrahydrocinnolin-3-yl)azetidin-3-amine
CID 126919668
2-[[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-methylamino]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 99798108
1-(3,4-dihydro-1H-isochromen-1-yl)-3,4-dimethylpentan-2-one
CID 114977062
N-(1-aminopropan-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylacetamide
CID 119584702
1-[(3S)-3-aminopyrrolidin-1-yl]-2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]ethanone
CID 124574483

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-methylamino]-1-propan-2-ylpyrrolidin-2-one?
The IUPAC name of (3S)-3-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-methylamino]-1-propan-2-ylpyrrolidin-2-one (CID 99107172) is (3S)-3-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-methylamino]-1-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-methylamino]-1-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for (3S)-3-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-methylamino]-1-propan-2-ylpyrrolidin-2-one is CC(C)N1CC[C@H](N(C)C[C@@H]2OCCc3ccccc32)C1=O.
What is the InChIKey of (3S)-3-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-methylamino]-1-propan-2-ylpyrrolidin-2-one?
The InChIKey is HMNMJTSVJGWOTM-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-13(2)20-10-8-16(18(20)21)19(3)12-17-15-7-5-4-6-14(15)9-11-22-17/h4-7,13,16-17H,8-12H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of (3S)-3-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-methylamino]-1-propan-2-ylpyrrolidin-2-one?
(3S)-3-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-methylamino]-1-propan-2-ylpyrrolidin-2-one has a molecular weight of 302.42 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-methylamino]-1-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 99107172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).