1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1R,2R)-1,2-dihydroxycyclohexyl]methylamino]ethanone;oxalic acid

C26H38N2O7 — CID 67537813

IUPAC1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1R,2R)-1,2-dihydroxycyclohexyl]methylamino]ethanone;oxalic acid
SMILESO=C(CNC[C@]1(O)CCCC[C@H]1O)N1CCc2ccccc2C1C1CCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C24H36N2O3.C2H2O4/c27-21-12-6-7-14-24(21,29)17-25-16-22(28)26-15-13-18-8-4-5-11-20(18)23(26)19-9-2-1-3-10-19;3-1(4)2(5)6/h4-5,8,11,19,21,23,25,27,29H,1-3,6-7,9-10,12-17H2;(H,3,4)(H,5,6)/t21-,23?,24-;/m1./s1
InChIKeyGXTJVASMWNYFDC-QBMMFAFJSA-N
MW490.60 g/mol
LogP2.10
Rot. Bonds5

About 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1R,2R)-1,2-dihydroxycyclohexyl]methylamino]ethanone;oxalic acid

1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1R,2R)-1,2-dihydroxycyclohexyl]methylamino]ethanone;oxalic acid (PubChem CID 67537813) has the molecular formula C26H38N2O7 and a molecular weight of 490.60 g/mol. Its IUPAC name is 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1R,2R)-1,2-dihydroxycyclohexyl]methylamino]ethanone;oxalic acid.

Molecular Properties

Compound Name1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1R,2R)-1,2-dihydroxycyclohexyl]methylamino]ethanone;oxalic acid
PubChem CID67537813
Molecular FormulaC26H38N2O7
Molecular Weight490.60 g/mol
Exact Mass490.27
IUPAC Name1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1R,2R)-1,2-dihydroxycyclohexyl]methylamino]ethanone;oxalic acid
SMILESO=C(CNC[C@]1(O)CCCC[C@H]1O)N1CCc2ccccc2C1C1CCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C24H36N2O3.C2H2O4/c27-21-12-6-7-14-24(21,29)17-25-16-22(28)26-15-13-18-8-4-5-11-20(18)23(26)19-9-2-1-3-10-19;3-1(4)2(5)6/h4-5,8,11,19,21,23,25,27,29H,1-3,6-7,9-10,12-17H2;(H,3,4)(H,5,6)/t21-,23?,24-;/m1./s1
InChIKeyGXTJVASMWNYFDC-QBMMFAFJSA-N
XLogP2.10
TPSA147.40 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 52.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1R,2R)-1,2-dihydroxycyclohexyl]methylamino]ethanone;oxalic acid with MolForge

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Launch Full Analysis

Related Compounds

1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-hydroxyoxan-4-yl)methylamino]ethanone
CID 59396279
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone
CID 25119161
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-cyclohexyl-2-[2-[(1-hydroxycyclohexyl)methylamino]acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide;oxalic acid
CID 67537629
1-(1-cyclopentyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-hydroxypropylamino)ethanone
CID 70922986
1-(5-chloro-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone
CID 59396296
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2S)-2-hydroxy-3-methoxypropyl]amino]ethanone
CID 59396467
1-(1-cyclohexyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone
CID 59396431
(1-benzyl-4-hydroxypiperidin-4-yl)-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 59396561
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 59396190
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[cyclohexyl-[[(1S,2R)-2-hydroxycyclohexyl]methyl]amino]propan-1-one
CID 59396586

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1R,2R)-1,2-dihydroxycyclohexyl]methylamino]ethanone;oxalic acid?
The IUPAC name of 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1R,2R)-1,2-dihydroxycyclohexyl]methylamino]ethanone;oxalic acid (CID 67537813) is 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1R,2R)-1,2-dihydroxycyclohexyl]methylamino]ethanone;oxalic acid.
What is the SMILES notation for 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1R,2R)-1,2-dihydroxycyclohexyl]methylamino]ethanone;oxalic acid?
The canonical SMILES for 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1R,2R)-1,2-dihydroxycyclohexyl]methylamino]ethanone;oxalic acid is O=C(CNC[C@]1(O)CCCC[C@H]1O)N1CCc2ccccc2C1C1CCCCC1.O=C(O)C(=O)O.
What is the InChIKey of 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1R,2R)-1,2-dihydroxycyclohexyl]methylamino]ethanone;oxalic acid?
The InChIKey is GXTJVASMWNYFDC-QBMMFAFJSA-N. The full InChI is InChI=1S/C24H36N2O3.C2H2O4/c27-21-12-6-7-14-24(21,29)17-25-16-22(28)26-15-13-18-8-4-5-11-20(18)23(26)19-9-2-1-3-10-19;3-1(4)2(5)6/h4-5,8,11,19,21,23,25,27,29H,1-3,6-7,9-10,12-17H2;(H,3,4)(H,5,6)/t21-,23?,24-;/m1./s1.
What are the key properties of 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1R,2R)-1,2-dihydroxycyclohexyl]methylamino]ethanone;oxalic acid?
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1R,2R)-1,2-dihydroxycyclohexyl]methylamino]ethanone;oxalic acid has a molecular weight of 490.60 g/mol, XLogP of 2.10, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1R,2R)-1,2-dihydroxycyclohexyl]methylamino]ethanone;oxalic acid is sourced from PubChem (CID 67537813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).