(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]but-2-enamide

C27H30N4O4 — CID 118400971

IUPAC(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]but-2-enamide
SMILESC/C(=C(/C#N)C(=O)NCC(O)CO)c1ccc(-c2ccc3cc(N4CCN(C)CC4)ccc3c2)o1
InChIInChI=1S/C27H30N4O4/c1-18(24(15-28)27(34)29-16-23(33)17-32)25-7-8-26(35-25)21-4-3-20-14-22(6-5-19(20)13-21)31-11-9-30(2)10-12-31/h3-8,13-14,23,32-33H,9-12,16-17H2,1-2H3,(H,29,34)/b24-18+
InChIKeySGBVBDFPZFEZSM-HKOYGPOVSA-N
MW474.56 g/mol
LogP2.62
Rot. Bonds7

About (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]but-2-enamide

(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]but-2-enamide (PubChem CID 118400971) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]but-2-enamide
PubChem CID118400971
Molecular FormulaC27H30N4O4
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC Name(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]but-2-enamide
SMILESC/C(=C(/C#N)C(=O)NCC(O)CO)c1ccc(-c2ccc3cc(N4CCN(C)CC4)ccc3c2)o1
InChIInChI=1S/C27H30N4O4/c1-18(24(15-28)27(34)29-16-23(33)17-32)25-7-8-26(35-25)21-4-3-20-14-22(6-5-19(20)13-21)31-11-9-30(2)10-12-31/h3-8,13-14,23,32-33H,9-12,16-17H2,1-2H3,(H,29,34)/b24-18+
InChIKeySGBVBDFPZFEZSM-HKOYGPOVSA-N
XLogP2.62
TPSA112.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]but-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]but-2-enamide (CID 118400971) is (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]but-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]but-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]but-2-enamide is C/C(=C(/C#N)C(=O)NCC(O)CO)c1ccc(-c2ccc3cc(N4CCN(C)CC4)ccc3c2)o1.
What is the InChIKey of (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]but-2-enamide?
The InChIKey is SGBVBDFPZFEZSM-HKOYGPOVSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-18(24(15-28)27(34)29-16-23(33)17-32)25-7-8-26(35-25)21-4-3-20-14-22(6-5-19(20)13-21)31-11-9-30(2)10-12-31/h3-8,13-14,23,32-33H,9-12,16-17H2,1-2H3,(H,29,34)/b24-18+.
What are the key properties of (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]but-2-enamide?
(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]but-2-enamide has a molecular weight of 474.56 g/mol, XLogP of 2.62, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]but-2-enamide is sourced from PubChem (CID 118400971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).