1-(6-bromo-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1S,2S)-2-hydroxycyclohexyl]amino]ethanone

C23H33BrN2O2 — CID 59396420

IUPAC1-(6-bromo-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1S,2S)-2-hydroxycyclohexyl]amino]ethanone
SMILESO=C(CN[C@H]1CCCC[C@@H]1O)N1CCc2cc(Br)ccc2C1C1CCCCC1
InChIInChI=1S/C23H33BrN2O2/c24-18-10-11-19-17(14-18)12-13-26(23(19)16-6-2-1-3-7-16)22(28)15-25-20-8-4-5-9-21(20)27/h10-11,14,16,20-21,23,25,27H,1-9,12-13,15H2/t20-,21-,23?/m0/s1
InChIKeyZAIDGYXZGIBWAX-MMBKUXRPSA-N
MW449.43 g/mol
LogP4.35
Rot. Bonds4

About 1-(6-bromo-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1S,2S)-2-hydroxycyclohexyl]amino]ethanone

1-(6-bromo-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1S,2S)-2-hydroxycyclohexyl]amino]ethanone (PubChem CID 59396420) has the molecular formula C23H33BrN2O2 and a molecular weight of 449.43 g/mol. Its IUPAC name is 1-(6-bromo-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1S,2S)-2-hydroxycyclohexyl]amino]ethanone.

Molecular Properties

Compound Name1-(6-bromo-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1S,2S)-2-hydroxycyclohexyl]amino]ethanone
PubChem CID59396420
Molecular FormulaC23H33BrN2O2
Molecular Weight449.43 g/mol
Exact Mass448.17
IUPAC Name1-(6-bromo-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1S,2S)-2-hydroxycyclohexyl]amino]ethanone
SMILESO=C(CN[C@H]1CCCC[C@@H]1O)N1CCc2cc(Br)ccc2C1C1CCCCC1
InChIInChI=1S/C23H33BrN2O2/c24-18-10-11-19-17(14-18)12-13-26(23(19)16-6-2-1-3-7-16)22(28)15-25-20-8-4-5-9-21(20)27/h10-11,14,16,20-21,23,25,27H,1-9,12-13,15H2/t20-,21-,23?/m0/s1
InChIKeyZAIDGYXZGIBWAX-MMBKUXRPSA-N
XLogP4.35
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(6-bromo-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1S,2S)-2-hydroxycyclohexyl]amino]ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2S)-2-hydroxycyclohexyl]methylamino]ethanone
CID 70923031
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1R,2R)-2-hydroxycyclooctyl]methylamino]ethanone
CID 59396251
1-(1-cyclohexyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone
CID 59396431
2-chloro-1-[1-cyclohexyl-6-(2-hydroxypropan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 59396587
1-cyclohexyl-2-[2-[(1-hydroxycyclohexyl)methylamino]acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide;oxalic acid
CID 67537629
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone
CID 25119161
2-chloro-1-(7-chloro-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 59396503
N-[[2-(2-chloroacetyl)-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-7-yl]methyl]acetamide
CID 67537276
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1R,2R)-1,2-dihydroxycyclohexyl]methylamino]ethanone;oxalic acid
CID 67537813
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-hydroxyoxan-4-yl)methylamino]ethanone
CID 59396279
1-[(1S)-1-cyclohexyl-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone
CID 59396280
2-chloro-1-(1-cyclohexyl-7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 67538427

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1S,2S)-2-hydroxycyclohexyl]amino]ethanone?
The IUPAC name of 1-(6-bromo-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1S,2S)-2-hydroxycyclohexyl]amino]ethanone (CID 59396420) is 1-(6-bromo-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1S,2S)-2-hydroxycyclohexyl]amino]ethanone.
What is the SMILES notation for 1-(6-bromo-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1S,2S)-2-hydroxycyclohexyl]amino]ethanone?
The canonical SMILES for 1-(6-bromo-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1S,2S)-2-hydroxycyclohexyl]amino]ethanone is O=C(CN[C@H]1CCCC[C@@H]1O)N1CCc2cc(Br)ccc2C1C1CCCCC1.
What is the InChIKey of 1-(6-bromo-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1S,2S)-2-hydroxycyclohexyl]amino]ethanone?
The InChIKey is ZAIDGYXZGIBWAX-MMBKUXRPSA-N. The full InChI is InChI=1S/C23H33BrN2O2/c24-18-10-11-19-17(14-18)12-13-26(23(19)16-6-2-1-3-7-16)22(28)15-25-20-8-4-5-9-21(20)27/h10-11,14,16,20-21,23,25,27H,1-9,12-13,15H2/t20-,21-,23?/m0/s1.
What are the key properties of 1-(6-bromo-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1S,2S)-2-hydroxycyclohexyl]amino]ethanone?
1-(6-bromo-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1S,2S)-2-hydroxycyclohexyl]amino]ethanone has a molecular weight of 449.43 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1S,2S)-2-hydroxycyclohexyl]amino]ethanone is sourced from PubChem (CID 59396420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).