2-[4-[(1R,3S)-5-hydroxy-6-methyl-1-[(prop-2-enylamino)methyl]-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-1-phenylethanone

C27H34N2O3 — CID 89088660

IUPAC2-[4-[(1R,3S)-5-hydroxy-6-methyl-1-[(prop-2-enylamino)methyl]-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-1-phenylethanone
SMILESC=CCNC[C@@H]1O[C@H](C2CCN(CC(=O)c3ccccc3)CC2)Cc2c1ccc(C)c2O
InChIInChI=1S/C27H34N2O3/c1-3-13-28-17-26-22-10-9-19(2)27(31)23(22)16-25(32-26)21-11-14-29(15-12-21)18-24(30)20-7-5-4-6-8-20/h3-10,21,25-26,28,31H,1,11-18H2,2H3/t25-,26-/m0/s1
InChIKeyQQDHZBFZNGNRBI-UIOOFZCWSA-N
MW434.58 g/mol
LogP4.05
Rot. Bonds8

About 2-[4-[(1R,3S)-5-hydroxy-6-methyl-1-[(prop-2-enylamino)methyl]-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-1-phenylethanone

2-[4-[(1R,3S)-5-hydroxy-6-methyl-1-[(prop-2-enylamino)methyl]-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-1-phenylethanone (PubChem CID 89088660) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is 2-[4-[(1R,3S)-5-hydroxy-6-methyl-1-[(prop-2-enylamino)methyl]-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[4-[(1R,3S)-5-hydroxy-6-methyl-1-[(prop-2-enylamino)methyl]-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-1-phenylethanone
PubChem CID89088660
Molecular FormulaC27H34N2O3
Molecular Weight434.58 g/mol
Exact Mass434.26
IUPAC Name2-[4-[(1R,3S)-5-hydroxy-6-methyl-1-[(prop-2-enylamino)methyl]-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-1-phenylethanone
SMILESC=CCNC[C@@H]1O[C@H](C2CCN(CC(=O)c3ccccc3)CC2)Cc2c1ccc(C)c2O
InChIInChI=1S/C27H34N2O3/c1-3-13-28-17-26-22-10-9-19(2)27(31)23(22)16-25(32-26)21-11-14-29(15-12-21)18-24(30)20-7-5-4-6-8-20/h3-10,21,25-26,28,31H,1,11-18H2,2H3/t25-,26-/m0/s1
InChIKeyQQDHZBFZNGNRBI-UIOOFZCWSA-N
XLogP4.05
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-cyclohexyl-1-[(prop-2-enylamino)methyl]-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride
CID 22161810
(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(2-phenylpropyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol
CID 58870055
(2-hydroxyphenyl) 4-[1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate;hydrochloride
CID 69465260
2-[4-(oxiran-2-yl)piperidin-1-yl]-1-phenylethanone
CID 59305185
[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl] benzyl carbonate
CID 68528871
N-[2-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]ethyl]-4-fluorobenzamide
CID 58870103
naphthalen-2-yl 4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate
CID 11583156
N-[4-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]-4-fluorobenzamide
CID 58870024
but-2-enedioic acid;N-[[5,6-dimethoxy-3-[1-(2-phenylethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-1-yl]methyl]formamide
CID 173241085
4-chloro-N-[4-[4-[(1R,3S)-1-(formamidomethyl)-5-methoxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]benzamide
CID 86612286
N-[(1-phenacylpiperidin-4-yl)methyl]acetamide
CID 102736676
(1R,4S)-1-[[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 11598359

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R,3S)-5-hydroxy-6-methyl-1-[(prop-2-enylamino)methyl]-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-1-phenylethanone?
The IUPAC name of 2-[4-[(1R,3S)-5-hydroxy-6-methyl-1-[(prop-2-enylamino)methyl]-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-1-phenylethanone (CID 89088660) is 2-[4-[(1R,3S)-5-hydroxy-6-methyl-1-[(prop-2-enylamino)methyl]-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-1-phenylethanone.
What is the SMILES notation for 2-[4-[(1R,3S)-5-hydroxy-6-methyl-1-[(prop-2-enylamino)methyl]-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-1-phenylethanone?
The canonical SMILES for 2-[4-[(1R,3S)-5-hydroxy-6-methyl-1-[(prop-2-enylamino)methyl]-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-1-phenylethanone is C=CCNC[C@@H]1O[C@H](C2CCN(CC(=O)c3ccccc3)CC2)Cc2c1ccc(C)c2O.
What is the InChIKey of 2-[4-[(1R,3S)-5-hydroxy-6-methyl-1-[(prop-2-enylamino)methyl]-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-1-phenylethanone?
The InChIKey is QQDHZBFZNGNRBI-UIOOFZCWSA-N. The full InChI is InChI=1S/C27H34N2O3/c1-3-13-28-17-26-22-10-9-19(2)27(31)23(22)16-25(32-26)21-11-14-29(15-12-21)18-24(30)20-7-5-4-6-8-20/h3-10,21,25-26,28,31H,1,11-18H2,2H3/t25-,26-/m0/s1.
What are the key properties of 2-[4-[(1R,3S)-5-hydroxy-6-methyl-1-[(prop-2-enylamino)methyl]-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-1-phenylethanone?
2-[4-[(1R,3S)-5-hydroxy-6-methyl-1-[(prop-2-enylamino)methyl]-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-1-phenylethanone has a molecular weight of 434.58 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R,3S)-5-hydroxy-6-methyl-1-[(prop-2-enylamino)methyl]-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-1-phenylethanone is sourced from PubChem (CID 89088660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).