(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]but-2-enamide

C27H29N3O4 — CID 118400970

IUPAC(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]but-2-enamide
SMILESC/C(=C(/C#N)C(=O)NCC(O)CO)c1ccc(-c2ccc3cc(N4CCCCC4)ccc3c2)o1
InChIInChI=1S/C27H29N3O4/c1-18(24(15-28)27(33)29-16-23(32)17-31)25-9-10-26(34-25)21-6-5-20-14-22(8-7-19(20)13-21)30-11-3-2-4-12-30/h5-10,13-14,23,31-32H,2-4,11-12,16-17H2,1H3,(H,29,33)/b24-18+
InChIKeyVSAXLNLZPOJKFF-HKOYGPOVSA-N
MW459.55 g/mol
LogP3.86
Rot. Bonds7

About (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]but-2-enamide

(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]but-2-enamide (PubChem CID 118400970) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]but-2-enamide
PubChem CID118400970
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]but-2-enamide
SMILESC/C(=C(/C#N)C(=O)NCC(O)CO)c1ccc(-c2ccc3cc(N4CCCCC4)ccc3c2)o1
InChIInChI=1S/C27H29N3O4/c1-18(24(15-28)27(33)29-16-23(32)17-31)25-9-10-26(34-25)21-6-5-20-14-22(8-7-19(20)13-21)30-11-3-2-4-12-30/h5-10,13-14,23,31-32H,2-4,11-12,16-17H2,1H3,(H,29,33)/b24-18+
InChIKeyVSAXLNLZPOJKFF-HKOYGPOVSA-N
XLogP3.86
TPSA109.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]but-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]but-2-enamide (CID 118400970) is (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]but-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]but-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]but-2-enamide is C/C(=C(/C#N)C(=O)NCC(O)CO)c1ccc(-c2ccc3cc(N4CCCCC4)ccc3c2)o1.
What is the InChIKey of (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]but-2-enamide?
The InChIKey is VSAXLNLZPOJKFF-HKOYGPOVSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-18(24(15-28)27(33)29-16-23(32)17-31)25-9-10-26(34-25)21-6-5-20-14-22(8-7-19(20)13-21)30-11-3-2-4-12-30/h5-10,13-14,23,31-32H,2-4,11-12,16-17H2,1H3,(H,29,33)/b24-18+.
What are the key properties of (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]but-2-enamide?
(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]but-2-enamide has a molecular weight of 459.55 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]but-2-enamide is sourced from PubChem (CID 118400970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).