1-benzyl-4-[(1R,3S)-1-(bromomethyl)-5-methoxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine

C24H30BrNO2 — CID 91216250

IUPAC1-benzyl-4-[(1R,3S)-1-(bromomethyl)-5-methoxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine
SMILESCOc1c(C)ccc2c1C[C@@H](C1CCN(Cc3ccccc3)CC1)O[C@H]2CBr
InChIInChI=1S/C24H30BrNO2/c1-17-8-9-20-21(24(17)27-2)14-22(28-23(20)15-25)19-10-12-26(13-11-19)16-18-6-4-3-5-7-18/h3-9,19,22-23H,10-16H2,1-2H3/t22-,23-/m0/s1
InChIKeyWMPHRIOTAXWHAN-GOTSBHOMSA-N
MW444.41 g/mol
LogP5.29
Rot. Bonds5

About 1-benzyl-4-[(1R,3S)-1-(bromomethyl)-5-methoxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine

1-benzyl-4-[(1R,3S)-1-(bromomethyl)-5-methoxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine (PubChem CID 91216250) has the molecular formula C24H30BrNO2 and a molecular weight of 444.41 g/mol. Its IUPAC name is 1-benzyl-4-[(1R,3S)-1-(bromomethyl)-5-methoxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine.

Molecular Properties

Compound Name1-benzyl-4-[(1R,3S)-1-(bromomethyl)-5-methoxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine
PubChem CID91216250
Molecular FormulaC24H30BrNO2
Molecular Weight444.41 g/mol
Exact Mass443.15
IUPAC Name1-benzyl-4-[(1R,3S)-1-(bromomethyl)-5-methoxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine
SMILESCOc1c(C)ccc2c1C[C@@H](C1CCN(Cc3ccccc3)CC1)O[C@H]2CBr
InChIInChI=1S/C24H30BrNO2/c1-17-8-9-20-21(24(17)27-2)14-22(28-23(20)15-25)19-10-12-26(13-11-19)16-18-6-4-3-5-7-18/h3-9,19,22-23H,10-16H2,1-2H3/t22-,23-/m0/s1
InChIKeyWMPHRIOTAXWHAN-GOTSBHOMSA-N
XLogP5.29
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.41
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluorobenzaldehyde;N-[[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-methyl-5-propan-2-yloxy-3,4-dihydro-1H-isochromen-1-yl]methyl]formamide
CID 158061726
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
(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol
CID 58870082
(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[(3-methyl-1-benzothiophen-2-yl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol
CID 11611847
(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol
CID 11682246
(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(2-phenylpropyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol
CID 58870055
1-benzyl-4-[(3,4,5-trimethoxyphenyl)methoxy]piperidine
CID 13194422
2-(1-benzylpiperidin-4-yl)-4-[(4-methoxyphenyl)methyl]morpholine
CID 129053759
1-benzyl-4-(1,3-dioxolan-2-yl)piperidine
CID 72714001
(7R)-4-benzyl-7-(methoxymethyl)-1,4-oxazepane
CID 156540563
(4aS,9bR)-2-benzyl-8-bromo-6-methyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridine
CID 58827029
1-benzyl-4-(2,5-dimethylphenyl)piperidine
CID 130137270

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(1R,3S)-1-(bromomethyl)-5-methoxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine?
The IUPAC name of 1-benzyl-4-[(1R,3S)-1-(bromomethyl)-5-methoxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine (CID 91216250) is 1-benzyl-4-[(1R,3S)-1-(bromomethyl)-5-methoxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine.
What is the SMILES notation for 1-benzyl-4-[(1R,3S)-1-(bromomethyl)-5-methoxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine?
The canonical SMILES for 1-benzyl-4-[(1R,3S)-1-(bromomethyl)-5-methoxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine is COc1c(C)ccc2c1C[C@@H](C1CCN(Cc3ccccc3)CC1)O[C@H]2CBr.
What is the InChIKey of 1-benzyl-4-[(1R,3S)-1-(bromomethyl)-5-methoxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine?
The InChIKey is WMPHRIOTAXWHAN-GOTSBHOMSA-N. The full InChI is InChI=1S/C24H30BrNO2/c1-17-8-9-20-21(24(17)27-2)14-22(28-23(20)15-25)19-10-12-26(13-11-19)16-18-6-4-3-5-7-18/h3-9,19,22-23H,10-16H2,1-2H3/t22-,23-/m0/s1.
What are the key properties of 1-benzyl-4-[(1R,3S)-1-(bromomethyl)-5-methoxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine?
1-benzyl-4-[(1R,3S)-1-(bromomethyl)-5-methoxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine has a molecular weight of 444.41 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(1R,3S)-1-(bromomethyl)-5-methoxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine is sourced from PubChem (CID 91216250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).