[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanone

C17H24N2O2 — CID 124677546

IUPAC[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanone
SMILESC[C@H](N)[C@@H]1CCCN(C(=O)[C@@H]2OCCc3ccccc32)C1
InChIInChI=1S/C17H24N2O2/c1-12(18)14-6-4-9-19(11-14)17(20)16-15-7-3-2-5-13(15)8-10-21-16/h2-3,5,7,12,14,16H,4,6,8-11,18H2,1H3/t12-,14+,16+/m0/s1
InChIKeyHJWGQIWXLJCICV-JGGQBBKZSA-N
MW288.39 g/mol
LogP1.89
Rot. Bonds2

About [(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanone

[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanone (PubChem CID 124677546) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is [(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanone
PubChem CID124677546
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanone
SMILESC[C@H](N)[C@@H]1CCCN(C(=O)[C@@H]2OCCc3ccccc32)C1
InChIInChI=1S/C17H24N2O2/c1-12(18)14-6-4-9-19(11-14)17(20)16-15-7-3-2-5-13(15)8-10-21-16/h2-3,5,7,12,14,16H,4,6,8-11,18H2,1H3/t12-,14+,16+/m0/s1
InChIKeyHJWGQIWXLJCICV-JGGQBBKZSA-N
XLogP1.89
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanone with MolForge

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Related Compounds

[4-(1-aminoethyl)piperidin-1-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone
CID 63594980
[3-(2-aminoethyl)piperidin-1-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone;hydrochloride
CID 120727729
(4-amino-3-methylpiperidin-1-yl)-(3,4-dihydro-1H-isochromen-1-yl)methanone
CID 79868678
3,4-dihydro-1H-isochromen-1-yl-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 122257497
3,4-dihydro-1H-isochromen-1-yl(morpholin-4-yl)methanone
CID 64592075
3,4-dihydro-1H-isochromen-1-yl-(3-pyridin-4-yloxypiperidin-1-yl)methanone
CID 122255946
[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone
CID 122259530
[4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone
CID 119995078
[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(1R,2S)-2-(2,3-dichlorophenyl)cyclopropyl]methanone
CID 124691738
3,4-dihydro-1H-isochromen-1-yl-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 115304567
[4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone;hydrochloride
CID 119995077
[(1S)-3,4-dihydro-1H-isochromen-1-yl]-[(3S)-3-[5-(5-methylpyrazin-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]methanone
CID 92563175

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanone?
The IUPAC name of [(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanone (CID 124677546) is [(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanone.
What is the SMILES notation for [(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanone?
The canonical SMILES for [(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanone is C[C@H](N)[C@@H]1CCCN(C(=O)[C@@H]2OCCc3ccccc32)C1.
What is the InChIKey of [(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanone?
The InChIKey is HJWGQIWXLJCICV-JGGQBBKZSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-12(18)14-6-4-9-19(11-14)17(20)16-15-7-3-2-5-13(15)8-10-21-16/h2-3,5,7,12,14,16H,4,6,8-11,18H2,1H3/t12-,14+,16+/m0/s1.
What are the key properties of [(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanone?
[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanone has a molecular weight of 288.39 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanone is sourced from PubChem (CID 124677546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).