einsteinium;4-[3-[(E)-N-hydroxy-C-(2-methoxyquinolin-6-yl)carbonimidoyl]piperidin-1-yl]cyclohexan-1-ol

C22H29EsN3O3 — CID 177313902

IUPACeinsteinium;4-[3-[(E)-N-hydroxy-C-(2-methoxyquinolin-6-yl)carbonimidoyl]piperidin-1-yl]cyclohexan-1-ol
SMILESCOc1ccc2cc(/C(=N/O)C3CCCN(C4CCC(O)CC4)C3)ccc2n1.[Es]
InChIInChI=1S/C22H29N3O3.Es/c1-28-21-11-5-15-13-16(4-10-20(15)23-21)22(24-27)17-3-2-12-25(14-17)18-6-8-19(26)9-7-18;/h4-5,10-11,13,17-19,26-27H,2-3,6-9,12,14H2,1H3;/b24-22-;
InChIKeyYBOSPVKTFBOKMZ-WKKHQKTCSA-N
MW635.49 g/mol
LogP3.44
Rot. Bonds4

About einsteinium;4-[3-[(E)-N-hydroxy-C-(2-methoxyquinolin-6-yl)carbonimidoyl]piperidin-1-yl]cyclohexan-1-ol

einsteinium;4-[3-[(E)-N-hydroxy-C-(2-methoxyquinolin-6-yl)carbonimidoyl]piperidin-1-yl]cyclohexan-1-ol (PubChem CID 177313902) has the molecular formula C22H29EsN3O3 and a molecular weight of 635.49 g/mol. Its IUPAC name is einsteinium;4-[3-[(E)-N-hydroxy-C-(2-methoxyquinolin-6-yl)carbonimidoyl]piperidin-1-yl]cyclohexan-1-ol.

Molecular Properties

Compound Nameeinsteinium;4-[3-[(E)-N-hydroxy-C-(2-methoxyquinolin-6-yl)carbonimidoyl]piperidin-1-yl]cyclohexan-1-ol
PubChem CID177313902
Molecular FormulaC22H29EsN3O3
Molecular Weight635.49 g/mol
Exact Mass635.30
IUPAC Nameeinsteinium;4-[3-[(E)-N-hydroxy-C-(2-methoxyquinolin-6-yl)carbonimidoyl]piperidin-1-yl]cyclohexan-1-ol
SMILESCOc1ccc2cc(/C(=N/O)C3CCCN(C4CCC(O)CC4)C3)ccc2n1.[Es]
InChIInChI=1S/C22H29N3O3.Es/c1-28-21-11-5-15-13-16(4-10-20(15)23-21)22(24-27)17-3-2-12-25(14-17)18-6-8-19(26)9-7-18;/h4-5,10-11,13,17-19,26-27H,2-3,6-9,12,14H2,1H3;/b24-22-;
InChIKeyYBOSPVKTFBOKMZ-WKKHQKTCSA-N
XLogP3.44
TPSA78.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.49
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[3-[(E)-N-(methoxymethyl)-C-(2-methoxyquinolin-6-yl)carbonimidoyl]piperidin-1-yl]cyclohexan-1-ol
CID 177314051
(E)-1-[(3R)-1-cyclopentylpiperidin-3-yl]-N-methoxy-1-(6-methoxynaphthalen-2-yl)methanimine
CID 172914172
(E)-1-[1-(4-ethoxycyclohexyl)piperidin-3-yl]-N-(methoxymethyl)-1-(6-methoxynaphthalen-2-yl)methanimine
CID 177314104
(E)-N-methoxy-1-(6-methoxynaphthalen-2-yl)-1-[1-[4-(1H-pyrazol-4-yl)cyclohexyl]piperidin-3-yl]methanimine
CID 177314128
ethane;(E)-N-methoxy-1-(6-methoxynaphthalen-2-yl)-1-[1-[4-(1H-pyrazol-5-yl)cyclohexyl]piperidin-3-yl]methanimine
CID 177314116
ethane;4-[3-[6-(trifluoromethoxy)naphthalene-2-carboximidoyl]piperidin-1-yl]cyclohexan-1-ol
CID 177313998
(E)-1-(1-cyclopentylpiperidin-3-yl)-1-(6-methoxynaphthalen-2-yl)-N-[(4-methoxyphenyl)methoxy]methanimine;(E)-1-(1-cyclopentylpiperidin-3-yl)-1-(6-methoxynaphthalen-2-yl)-N-pyridin-2-yloxymethanimine
CID 177313974
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2-methoxyquinolin-6-yl)methanone
CID 171943100
ethane;[1-(4-methoxycyclohexyl)piperidin-3-yl]-(6-methoxynaphthalen-2-yl)methanimine
CID 177313994
benzyl 3-(2-methoxyquinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171943099
(6-methoxy-3-pyridinyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 46975635
6-[1-(4-hydroxycyclohexyl)piperidine-3-carboximidoyl]-1H-quinolin-2-one
CID 177314010

Frequently Asked Questions

What is the IUPAC name of einsteinium;4-[3-[(E)-N-hydroxy-C-(2-methoxyquinolin-6-yl)carbonimidoyl]piperidin-1-yl]cyclohexan-1-ol?
The IUPAC name of einsteinium;4-[3-[(E)-N-hydroxy-C-(2-methoxyquinolin-6-yl)carbonimidoyl]piperidin-1-yl]cyclohexan-1-ol (CID 177313902) is einsteinium;4-[3-[(E)-N-hydroxy-C-(2-methoxyquinolin-6-yl)carbonimidoyl]piperidin-1-yl]cyclohexan-1-ol.
What is the SMILES notation for einsteinium;4-[3-[(E)-N-hydroxy-C-(2-methoxyquinolin-6-yl)carbonimidoyl]piperidin-1-yl]cyclohexan-1-ol?
The canonical SMILES for einsteinium;4-[3-[(E)-N-hydroxy-C-(2-methoxyquinolin-6-yl)carbonimidoyl]piperidin-1-yl]cyclohexan-1-ol is COc1ccc2cc(/C(=N/O)C3CCCN(C4CCC(O)CC4)C3)ccc2n1.[Es].
What is the InChIKey of einsteinium;4-[3-[(E)-N-hydroxy-C-(2-methoxyquinolin-6-yl)carbonimidoyl]piperidin-1-yl]cyclohexan-1-ol?
The InChIKey is YBOSPVKTFBOKMZ-WKKHQKTCSA-N. The full InChI is InChI=1S/C22H29N3O3.Es/c1-28-21-11-5-15-13-16(4-10-20(15)23-21)22(24-27)17-3-2-12-25(14-17)18-6-8-19(26)9-7-18;/h4-5,10-11,13,17-19,26-27H,2-3,6-9,12,14H2,1H3;/b24-22-;.
What are the key properties of einsteinium;4-[3-[(E)-N-hydroxy-C-(2-methoxyquinolin-6-yl)carbonimidoyl]piperidin-1-yl]cyclohexan-1-ol?
einsteinium;4-[3-[(E)-N-hydroxy-C-(2-methoxyquinolin-6-yl)carbonimidoyl]piperidin-1-yl]cyclohexan-1-ol has a molecular weight of 635.49 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for einsteinium;4-[3-[(E)-N-hydroxy-C-(2-methoxyquinolin-6-yl)carbonimidoyl]piperidin-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 177313902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).