4-aminocyclohexan-1-ol;methanol;2-methoxy-5-pyridin-4-ylbenzaldehyde;4-[(2-methoxy-5-pyridin-4-ylphenyl)methylamino]cyclohexan-1-ol;4-[(2-methoxy-5-pyridin-4-ylphenyl)methylamino]cyclohexan-1-one

C58H74N6O8 — CID 159310562

IUPAC4-aminocyclohexan-1-ol;methanol;2-methoxy-5-pyridin-4-ylbenzaldehyde;4-[(2-methoxy-5-pyridin-4-ylphenyl)methylamino]cyclohexan-1-ol;4-[(2-methoxy-5-pyridin-4-ylphenyl)methylamino]cyclohexan-1-one
SMILESCO.COc1ccc(-c2ccncc2)cc1C=O.COc1ccc(-c2ccncc2)cc1CNC1CCC(=O)CC1.COc1ccc(-c2ccncc2)cc1CNC1CCC(O)CC1.NC1CCC(O)CC1
InChIInChI=1S/C19H24N2O2.C19H22N2O2.C13H11NO2.C6H13NO.CH4O/c2*1-23-19-7-2-15(14-8-10-20-11-9-14)12-16(19)13-21-17-3-5-18(22)6-4-17;1-16-13-3-2-11(8-12(13)9-15)10-4-6-14-7-5-10;7-5-1-3-6(8)4-2-5;1-2/h2,7-12,17-18,21-22H,3-6,13H2,1H3;2,7-12,17,21H,3-6,13H2,1H3;2-9H,1H3;5-6,8H,1-4,7H2;2H,1H3
InChIKeyLCMGSGAYGZZLML-UHFFFAOYSA-N
MW983.26 g/mol
LogP8.94
Rot. Bonds13

About 4-aminocyclohexan-1-ol;methanol;2-methoxy-5-pyridin-4-ylbenzaldehyde;4-[(2-methoxy-5-pyridin-4-ylphenyl)methylamino]cyclohexan-1-ol;4-[(2-methoxy-5-pyridin-4-ylphenyl)methylamino]cyclohexan-1-one

4-aminocyclohexan-1-ol;methanol;2-methoxy-5-pyridin-4-ylbenzaldehyde;4-[(2-methoxy-5-pyridin-4-ylphenyl)methylamino]cyclohexan-1-ol;4-[(2-methoxy-5-pyridin-4-ylphenyl)methylamino]cyclohexan-1-one (PubChem CID 159310562) has the molecular formula C58H74N6O8 and a molecular weight of 983.26 g/mol. Its IUPAC name is 4-aminocyclohexan-1-ol;methanol;2-methoxy-5-pyridin-4-ylbenzaldehyde;4-[(2-methoxy-5-pyridin-4-ylphenyl)methylamino]cyclohexan-1-ol;4-[(2-methoxy-5-pyridin-4-ylphenyl)methylamino]cyclohexan-1-one.

Molecular Properties

Compound Name4-aminocyclohexan-1-ol;methanol;2-methoxy-5-pyridin-4-ylbenzaldehyde;4-[(2-methoxy-5-pyridin-4-ylphenyl)methylamino]cyclohexan-1-ol;4-[(2-methoxy-5-pyridin-4-ylphenyl)methylamino]cyclohexan-1-one
PubChem CID159310562
Molecular FormulaC58H74N6O8
Molecular Weight983.26 g/mol
Exact Mass982.56
IUPAC Name4-aminocyclohexan-1-ol;methanol;2-methoxy-5-pyridin-4-ylbenzaldehyde;4-[(2-methoxy-5-pyridin-4-ylphenyl)methylamino]cyclohexan-1-ol;4-[(2-methoxy-5-pyridin-4-ylphenyl)methylamino]cyclohexan-1-one
SMILESCO.COc1ccc(-c2ccncc2)cc1C=O.COc1ccc(-c2ccncc2)cc1CNC1CCC(=O)CC1.COc1ccc(-c2ccncc2)cc1CNC1CCC(O)CC1.NC1CCC(O)CC1
InChIInChI=1S/C19H24N2O2.C19H22N2O2.C13H11NO2.C6H13NO.CH4O/c2*1-23-19-7-2-15(14-8-10-20-11-9-14)12-16(19)13-21-17-3-5-18(22)6-4-17;1-16-13-3-2-11(8-12(13)9-15)10-4-6-14-7-5-10;7-5-1-3-6(8)4-2-5;1-2/h2,7-12,17-18,21-22H,3-6,13H2,1H3;2,7-12,17,21H,3-6,13H2,1H3;2-9H,1H3;5-6,8H,1-4,7H2;2H,1H3
InChIKeyLCMGSGAYGZZLML-UHFFFAOYSA-N
XLogP8.94
TPSA211.27 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500983.26
LogP ≤ 58.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-aminocyclohexan-1-ol;methanol;2-methoxy-5-pyridin-4-ylbenzaldehyde;4-[(2-methoxy-5-pyridin-4-ylphenyl)methylamino]cyclohexan-1-ol;4-[(2-methoxy-5-pyridin-4-ylphenyl)methylamino]cyclohexan-1-one?
The IUPAC name of 4-aminocyclohexan-1-ol;methanol;2-methoxy-5-pyridin-4-ylbenzaldehyde;4-[(2-methoxy-5-pyridin-4-ylphenyl)methylamino]cyclohexan-1-ol;4-[(2-methoxy-5-pyridin-4-ylphenyl)methylamino]cyclohexan-1-one (CID 159310562) is 4-aminocyclohexan-1-ol;methanol;2-methoxy-5-pyridin-4-ylbenzaldehyde;4-[(2-methoxy-5-pyridin-4-ylphenyl)methylamino]cyclohexan-1-ol;4-[(2-methoxy-5-pyridin-4-ylphenyl)methylamino]cyclohexan-1-one.
What is the SMILES notation for 4-aminocyclohexan-1-ol;methanol;2-methoxy-5-pyridin-4-ylbenzaldehyde;4-[(2-methoxy-5-pyridin-4-ylphenyl)methylamino]cyclohexan-1-ol;4-[(2-methoxy-5-pyridin-4-ylphenyl)methylamino]cyclohexan-1-one?
The canonical SMILES for 4-aminocyclohexan-1-ol;methanol;2-methoxy-5-pyridin-4-ylbenzaldehyde;4-[(2-methoxy-5-pyridin-4-ylphenyl)methylamino]cyclohexan-1-ol;4-[(2-methoxy-5-pyridin-4-ylphenyl)methylamino]cyclohexan-1-one is CO.COc1ccc(-c2ccncc2)cc1C=O.COc1ccc(-c2ccncc2)cc1CNC1CCC(=O)CC1.COc1ccc(-c2ccncc2)cc1CNC1CCC(O)CC1.NC1CCC(O)CC1.
What is the InChIKey of 4-aminocyclohexan-1-ol;methanol;2-methoxy-5-pyridin-4-ylbenzaldehyde;4-[(2-methoxy-5-pyridin-4-ylphenyl)methylamino]cyclohexan-1-ol;4-[(2-methoxy-5-pyridin-4-ylphenyl)methylamino]cyclohexan-1-one?
The InChIKey is LCMGSGAYGZZLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2.C19H22N2O2.C13H11NO2.C6H13NO.CH4O/c2*1-23-19-7-2-15(14-8-10-20-11-9-14)12-16(19)13-21-17-3-5-18(22)6-4-17;1-16-13-3-2-11(8-12(13)9-15)10-4-6-14-7-5-10;7-5-1-3-6(8)4-2-5;1-2/h2,7-12,17-18,21-22H,3-6,13H2,1H3;2,7-12,17,21H,3-6,13H2,1H3;2-9H,1H3;5-6,8H,1-4,7H2;2H,1H3.
What are the key properties of 4-aminocyclohexan-1-ol;methanol;2-methoxy-5-pyridin-4-ylbenzaldehyde;4-[(2-methoxy-5-pyridin-4-ylphenyl)methylamino]cyclohexan-1-ol;4-[(2-methoxy-5-pyridin-4-ylphenyl)methylamino]cyclohexan-1-one?
4-aminocyclohexan-1-ol;methanol;2-methoxy-5-pyridin-4-ylbenzaldehyde;4-[(2-methoxy-5-pyridin-4-ylphenyl)methylamino]cyclohexan-1-ol;4-[(2-methoxy-5-pyridin-4-ylphenyl)methylamino]cyclohexan-1-one has a molecular weight of 983.26 g/mol, XLogP of 8.94, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminocyclohexan-1-ol;methanol;2-methoxy-5-pyridin-4-ylbenzaldehyde;4-[(2-methoxy-5-pyridin-4-ylphenyl)methylamino]cyclohexan-1-ol;4-[(2-methoxy-5-pyridin-4-ylphenyl)methylamino]cyclohexan-1-one is sourced from PubChem (CID 159310562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).