(4-amino-3-methylpiperidin-1-yl)-(3,4-dihydro-1H-isochromen-1-yl)methanone

C16H22N2O2 — CID 79868678

IUPAC(4-amino-3-methylpiperidin-1-yl)-(3,4-dihydro-1H-isochromen-1-yl)methanone
SMILESCC1CN(C(=O)C2OCCc3ccccc32)CCC1N
InChIInChI=1S/C16H22N2O2/c1-11-10-18(8-6-14(11)17)16(19)15-13-5-3-2-4-12(13)7-9-20-15/h2-5,11,14-15H,6-10,17H2,1H3
InChIKeyKTXKVIJMKKAXKL-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.50
Rot. Bonds1

About (4-amino-3-methylpiperidin-1-yl)-(3,4-dihydro-1H-isochromen-1-yl)methanone

(4-amino-3-methylpiperidin-1-yl)-(3,4-dihydro-1H-isochromen-1-yl)methanone (PubChem CID 79868678) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is (4-amino-3-methylpiperidin-1-yl)-(3,4-dihydro-1H-isochromen-1-yl)methanone.

Molecular Properties

Compound Name(4-amino-3-methylpiperidin-1-yl)-(3,4-dihydro-1H-isochromen-1-yl)methanone
PubChem CID79868678
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name(4-amino-3-methylpiperidin-1-yl)-(3,4-dihydro-1H-isochromen-1-yl)methanone
SMILESCC1CN(C(=O)C2OCCc3ccccc32)CCC1N
InChIInChI=1S/C16H22N2O2/c1-11-10-18(8-6-14(11)17)16(19)15-13-5-3-2-4-12(13)7-9-20-15/h2-5,11,14-15H,6-10,17H2,1H3
InChIKeyKTXKVIJMKKAXKL-UHFFFAOYSA-N
XLogP1.50
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-amino-3-methylpiperidin-1-yl)-(3,4-dihydro-1H-isochromen-1-yl)methanone?
The IUPAC name of (4-amino-3-methylpiperidin-1-yl)-(3,4-dihydro-1H-isochromen-1-yl)methanone (CID 79868678) is (4-amino-3-methylpiperidin-1-yl)-(3,4-dihydro-1H-isochromen-1-yl)methanone.
What is the SMILES notation for (4-amino-3-methylpiperidin-1-yl)-(3,4-dihydro-1H-isochromen-1-yl)methanone?
The canonical SMILES for (4-amino-3-methylpiperidin-1-yl)-(3,4-dihydro-1H-isochromen-1-yl)methanone is CC1CN(C(=O)C2OCCc3ccccc32)CCC1N.
What is the InChIKey of (4-amino-3-methylpiperidin-1-yl)-(3,4-dihydro-1H-isochromen-1-yl)methanone?
The InChIKey is KTXKVIJMKKAXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-11-10-18(8-6-14(11)17)16(19)15-13-5-3-2-4-12(13)7-9-20-15/h2-5,11,14-15H,6-10,17H2,1H3.
What are the key properties of (4-amino-3-methylpiperidin-1-yl)-(3,4-dihydro-1H-isochromen-1-yl)methanone?
(4-amino-3-methylpiperidin-1-yl)-(3,4-dihydro-1H-isochromen-1-yl)methanone has a molecular weight of 274.36 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-methylpiperidin-1-yl)-(3,4-dihydro-1H-isochromen-1-yl)methanone is sourced from PubChem (CID 79868678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).