2-[1-[6-[2-[(Z)-3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-4,5-dihydro-1H-imidazol-5-yl]-2-pyridinyl]piperidin-4-yl]ethanol

C28H35FN6O2 — CID 89131066

IUPAC2-[1-[6-[2-[(Z)-3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-4,5-dihydro-1H-imidazol-5-yl]-2-pyridinyl]piperidin-4-yl]ethanol
SMILES[H]/N=C(\C=C/C1=NCC(c2cccc(N3CCC(CCO)CC3)n2)N1)N1CCOCC1c1cccc(F)c1
InChIInChI=1S/C28H35FN6O2/c29-22-4-1-3-21(17-22)25-19-37-16-14-35(25)26(30)7-8-27-31-18-24(32-27)23-5-2-6-28(33-23)34-12-9-20(10-13-34)11-15-36/h1-8,17,20,24-25,30,36H,9-16,18-19H2,(H,31,32)/b8-7-,30-26+
InChIKeyJBPYGONKKUTVGH-CQHKWXIMSA-N
MW506.63 g/mol
LogP3.47
Rot. Bonds7

About 2-[1-[6-[2-[(Z)-3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-4,5-dihydro-1H-imidazol-5-yl]-2-pyridinyl]piperidin-4-yl]ethanol

2-[1-[6-[2-[(Z)-3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-4,5-dihydro-1H-imidazol-5-yl]-2-pyridinyl]piperidin-4-yl]ethanol (PubChem CID 89131066) has the molecular formula C28H35FN6O2 and a molecular weight of 506.63 g/mol. Its IUPAC name is 2-[1-[6-[2-[(Z)-3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-4,5-dihydro-1H-imidazol-5-yl]-2-pyridinyl]piperidin-4-yl]ethanol.

Molecular Properties

Compound Name2-[1-[6-[2-[(Z)-3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-4,5-dihydro-1H-imidazol-5-yl]-2-pyridinyl]piperidin-4-yl]ethanol
PubChem CID89131066
Molecular FormulaC28H35FN6O2
Molecular Weight506.63 g/mol
Exact Mass506.28
IUPAC Name2-[1-[6-[2-[(Z)-3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-4,5-dihydro-1H-imidazol-5-yl]-2-pyridinyl]piperidin-4-yl]ethanol
SMILES[H]/N=C(\C=C/C1=NCC(c2cccc(N3CCC(CCO)CC3)n2)N1)N1CCOCC1c1cccc(F)c1
InChIInChI=1S/C28H35FN6O2/c29-22-4-1-3-21(17-22)25-19-37-16-14-35(25)26(30)7-8-27-31-18-24(32-27)23-5-2-6-28(33-23)34-12-9-20(10-13-34)11-15-36/h1-8,17,20,24-25,30,36H,9-16,18-19H2,(H,31,32)/b8-7-,30-26+
InChIKeyJBPYGONKKUTVGH-CQHKWXIMSA-N
XLogP3.47
TPSA97.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-[2-[(Z)-3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-4,5-dihydro-1H-imidazol-5-yl]-2-pyridinyl]piperidin-4-yl]ethanol?
The IUPAC name of 2-[1-[6-[2-[(Z)-3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-4,5-dihydro-1H-imidazol-5-yl]-2-pyridinyl]piperidin-4-yl]ethanol (CID 89131066) is 2-[1-[6-[2-[(Z)-3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-4,5-dihydro-1H-imidazol-5-yl]-2-pyridinyl]piperidin-4-yl]ethanol.
What is the SMILES notation for 2-[1-[6-[2-[(Z)-3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-4,5-dihydro-1H-imidazol-5-yl]-2-pyridinyl]piperidin-4-yl]ethanol?
The canonical SMILES for 2-[1-[6-[2-[(Z)-3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-4,5-dihydro-1H-imidazol-5-yl]-2-pyridinyl]piperidin-4-yl]ethanol is [H]/N=C(\C=C/C1=NCC(c2cccc(N3CCC(CCO)CC3)n2)N1)N1CCOCC1c1cccc(F)c1.
What is the InChIKey of 2-[1-[6-[2-[(Z)-3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-4,5-dihydro-1H-imidazol-5-yl]-2-pyridinyl]piperidin-4-yl]ethanol?
The InChIKey is JBPYGONKKUTVGH-CQHKWXIMSA-N. The full InChI is InChI=1S/C28H35FN6O2/c29-22-4-1-3-21(17-22)25-19-37-16-14-35(25)26(30)7-8-27-31-18-24(32-27)23-5-2-6-28(33-23)34-12-9-20(10-13-34)11-15-36/h1-8,17,20,24-25,30,36H,9-16,18-19H2,(H,31,32)/b8-7-,30-26+.
What are the key properties of 2-[1-[6-[2-[(Z)-3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-4,5-dihydro-1H-imidazol-5-yl]-2-pyridinyl]piperidin-4-yl]ethanol?
2-[1-[6-[2-[(Z)-3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-4,5-dihydro-1H-imidazol-5-yl]-2-pyridinyl]piperidin-4-yl]ethanol has a molecular weight of 506.63 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-[2-[(Z)-3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-4,5-dihydro-1H-imidazol-5-yl]-2-pyridinyl]piperidin-4-yl]ethanol is sourced from PubChem (CID 89131066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).