2-cyano-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]-N-[(3,4,5-trihydroxyoxan-2-yl)methyl]prop-2-enamide

C29H31N3O6 — CID 123984652

IUPAC2-cyano-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]-N-[(3,4,5-trihydroxyoxan-2-yl)methyl]prop-2-enamide
SMILESN#CC(=Cc1ccc(-c2ccc3cc(N4CCCCC4)ccc3c2)o1)C(=O)NCC1OCC(O)C(O)C1O
InChIInChI=1S/C29H31N3O6/c30-15-21(29(36)31-16-26-28(35)27(34)24(33)17-37-26)14-23-8-9-25(38-23)20-5-4-19-13-22(7-6-18(19)12-20)32-10-2-1-3-11-32/h4-9,12-14,24,26-28,33-35H,1-3,10-11,16-17H2,(H,31,36)
InChIKeyJTKMJFXEZCVUDV-UHFFFAOYSA-N
MW517.58 g/mol
LogP2.59
Rot. Bonds6

About 2-cyano-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]-N-[(3,4,5-trihydroxyoxan-2-yl)methyl]prop-2-enamide

2-cyano-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]-N-[(3,4,5-trihydroxyoxan-2-yl)methyl]prop-2-enamide (PubChem CID 123984652) has the molecular formula C29H31N3O6 and a molecular weight of 517.58 g/mol. Its IUPAC name is 2-cyano-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]-N-[(3,4,5-trihydroxyoxan-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]-N-[(3,4,5-trihydroxyoxan-2-yl)methyl]prop-2-enamide
PubChem CID123984652
Molecular FormulaC29H31N3O6
Molecular Weight517.58 g/mol
Exact Mass517.22
IUPAC Name2-cyano-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]-N-[(3,4,5-trihydroxyoxan-2-yl)methyl]prop-2-enamide
SMILESN#CC(=Cc1ccc(-c2ccc3cc(N4CCCCC4)ccc3c2)o1)C(=O)NCC1OCC(O)C(O)C1O
InChIInChI=1S/C29H31N3O6/c30-15-21(29(36)31-16-26-28(35)27(34)24(33)17-37-26)14-23-8-9-25(38-23)20-5-4-19-13-22(7-6-18(19)12-20)32-10-2-1-3-11-32/h4-9,12-14,24,26-28,33-35H,1-3,10-11,16-17H2,(H,31,36)
InChIKeyJTKMJFXEZCVUDV-UHFFFAOYSA-N
XLogP2.59
TPSA139.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.58
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-cyano-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]-N-[(3,4,5-trihydroxyoxan-2-yl)methyl]prop-2-enamide with MolForge

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Related Compounds

2-cyano-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]-N-[(3,4,5-trihydroxyoxan-2-yl)methyl]but-2-enamide
CID 123240835
(E)-2-cyano-N-(2-methoxyethyl)-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]prop-2-enamide
CID 122682727
2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[(3,4,6-trihydroxy-4-methyl-5-sulfanyl-1,4-oxazepan-4-ium-7-yl)methyl]prop-2-enamide
CID 123418061
(E)-1-cyano-2-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]ethenesulfonamide
CID 153371587
(E)-N-[(Z)-2-amino-3-[amino-[(3,4,5-trihydroxyoxan-2-yl)methyl]amino]prop-2-enyl]-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enamide;methyl hypofluorite
CID 144928098
(E)-2-cyano-3-[1-methyl-5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]pyrrol-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]prop-2-enamide
CID 166874338
(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[(1R)-2,3,5-trihydroxy-4-methylcyclohexyl]methyl]prop-2-enamide
CID 122683059
(E)-1-cyano-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide
CID 122682902
4-[5-[(E)-2-cyano-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-enyl]furan-2-yl]benzoic acid
CID 1117814
(E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]prop-2-enamide
CID 166868642
2-chloro-5-[5-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]furan-2-yl]benzoic acid
CID 1356049
(E)-2-cyano-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 118401180

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]-N-[(3,4,5-trihydroxyoxan-2-yl)methyl]prop-2-enamide?
The IUPAC name of 2-cyano-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]-N-[(3,4,5-trihydroxyoxan-2-yl)methyl]prop-2-enamide (CID 123984652) is 2-cyano-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]-N-[(3,4,5-trihydroxyoxan-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]-N-[(3,4,5-trihydroxyoxan-2-yl)methyl]prop-2-enamide?
The canonical SMILES for 2-cyano-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]-N-[(3,4,5-trihydroxyoxan-2-yl)methyl]prop-2-enamide is N#CC(=Cc1ccc(-c2ccc3cc(N4CCCCC4)ccc3c2)o1)C(=O)NCC1OCC(O)C(O)C1O.
What is the InChIKey of 2-cyano-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]-N-[(3,4,5-trihydroxyoxan-2-yl)methyl]prop-2-enamide?
The InChIKey is JTKMJFXEZCVUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O6/c30-15-21(29(36)31-16-26-28(35)27(34)24(33)17-37-26)14-23-8-9-25(38-23)20-5-4-19-13-22(7-6-18(19)12-20)32-10-2-1-3-11-32/h4-9,12-14,24,26-28,33-35H,1-3,10-11,16-17H2,(H,31,36).
What are the key properties of 2-cyano-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]-N-[(3,4,5-trihydroxyoxan-2-yl)methyl]prop-2-enamide?
2-cyano-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]-N-[(3,4,5-trihydroxyoxan-2-yl)methyl]prop-2-enamide has a molecular weight of 517.58 g/mol, XLogP of 2.59, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]-N-[(3,4,5-trihydroxyoxan-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 123984652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).