3-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]chromen-2-one

C15H18N2O2 — CID 118036884

IUPAC3-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]chromen-2-one
SMILESCN1CC[C@H](N(C)c2cc3ccccc3oc2=O)C1
InChIInChI=1S/C15H18N2O2/c1-16-8-7-12(10-16)17(2)13-9-11-5-3-4-6-14(11)19-15(13)18/h3-6,9,12H,7-8,10H2,1-2H3/t12-/m0/s1
InChIKeyJEDDSKPYBCDCOM-LBPRGKRZSA-N
MW258.32 g/mol
LogP1.93
Rot. Bonds2

About 3-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]chromen-2-one

3-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]chromen-2-one (PubChem CID 118036884) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]chromen-2-one.

Molecular Properties

Compound Name3-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]chromen-2-one
PubChem CID118036884
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name3-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]chromen-2-one
SMILESCN1CC[C@H](N(C)c2cc3ccccc3oc2=O)C1
InChIInChI=1S/C15H18N2O2/c1-16-8-7-12(10-16)17(2)13-9-11-5-3-4-6-14(11)19-15(13)18/h3-6,9,12H,7-8,10H2,1-2H3/t12-/m0/s1
InChIKeyJEDDSKPYBCDCOM-LBPRGKRZSA-N
XLogP1.93
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-(1-methylpiperidin-4-yl)-2-oxochromene-3-carboxamide
CID 2347966
N,2-dimethyl-N-(1-methylpyrrolidin-3-yl)quinolin-4-amine
CID 174963727
N-methyl-N-(1-methylpiperidin-3-yl)-1,3-benzoxazol-2-amine
CID 69368653
N-methyl-N-(1-methylpiperidin-4-yl)-3-oxobenzo[f]chromene-2-carboxamide
CID 19154858
2-[methyl-(1-methylpiperidin-3-yl)amino]benzaldehyde
CID 55084333
N-[(4-methylmorpholin-2-yl)methyl]-2-oxochromene-3-carboxamide
CID 49094694
N-(1-benzofuran-2-ylmethyl)-1-methylpyrrolidin-3-amine
CID 54950067
3-(1-benzofuran-2-yl)-1-methylpiperidine;hydroiodide
CID 173415568
3-[3-(4-methylpiperidin-1-yl)propanoyl]chromen-2-one
CID 25156898
1-(1-benzofuran-2-yl)-2-[4-(dimethylamino)piperidin-1-yl]ethanone
CID 43797305
N-methyl-2-oxo-N-piperidin-4-ylchromene-3-carboxamide
CID 43602148
3-(3-amino-4-methoxy-N-methylanilino)chromen-2-one
CID 175862606

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]chromen-2-one?
The IUPAC name of 3-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]chromen-2-one (CID 118036884) is 3-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]chromen-2-one.
What is the SMILES notation for 3-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]chromen-2-one?
The canonical SMILES for 3-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]chromen-2-one is CN1CC[C@H](N(C)c2cc3ccccc3oc2=O)C1.
What is the InChIKey of 3-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]chromen-2-one?
The InChIKey is JEDDSKPYBCDCOM-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-16-8-7-12(10-16)17(2)13-9-11-5-3-4-6-14(11)19-15(13)18/h3-6,9,12H,7-8,10H2,1-2H3/t12-/m0/s1.
What are the key properties of 3-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]chromen-2-one?
3-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]chromen-2-one has a molecular weight of 258.32 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]chromen-2-one is sourced from PubChem (CID 118036884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).