2-(2-hexoxyethoxy)ethyl (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoate;(3-hydroxy-2-methylpropyl) (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoate

C52H64N4O7 — CID 158105538

IUPAC2-(2-hexoxyethoxy)ethyl (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoate;(3-hydroxy-2-methylpropyl) (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoate
SMILESCC(CO)COC(=O)/C(C#N)=C/c1ccc2cc(N3CCCCC3)ccc2c1.CCCCCCOCCOCCOC(=O)/C(C#N)=C/c1ccc2cc(N3CCCCC3)ccc2c1
InChIInChI=1S/C29H38N2O4.C23H26N2O3/c1-2-3-4-8-15-33-16-17-34-18-19-35-29(32)27(23-30)21-24-9-10-26-22-28(12-11-25(26)20-24)31-13-6-5-7-14-31;1-17(15-26)16-28-23(27)21(14-24)12-18-5-6-20-13-22(8-7-19(20)11-18)25-9-3-2-4-10-25/h9-12,20-22H,2-8,13-19H2,1H3;5-8,11-13,17,26H,2-4,9-10,15-16H2,1H3/b27-21+;21-12+
InChIKeyFPTYOCAQBCMVCW-LSCBNNALSA-N
MW857.10 g/mol
LogP9.80
Rot. Bonds20

About 2-(2-hexoxyethoxy)ethyl (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoate;(3-hydroxy-2-methylpropyl) (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoate

2-(2-hexoxyethoxy)ethyl (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoate;(3-hydroxy-2-methylpropyl) (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoate (PubChem CID 158105538) has the molecular formula C52H64N4O7 and a molecular weight of 857.10 g/mol. Its IUPAC name is 2-(2-hexoxyethoxy)ethyl (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoate;(3-hydroxy-2-methylpropyl) (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name2-(2-hexoxyethoxy)ethyl (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoate;(3-hydroxy-2-methylpropyl) (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoate
PubChem CID158105538
Molecular FormulaC52H64N4O7
Molecular Weight857.10 g/mol
Exact Mass856.48
IUPAC Name2-(2-hexoxyethoxy)ethyl (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoate;(3-hydroxy-2-methylpropyl) (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoate
SMILESCC(CO)COC(=O)/C(C#N)=C/c1ccc2cc(N3CCCCC3)ccc2c1.CCCCCCOCCOCCOC(=O)/C(C#N)=C/c1ccc2cc(N3CCCCC3)ccc2c1
InChIInChI=1S/C29H38N2O4.C23H26N2O3/c1-2-3-4-8-15-33-16-17-34-18-19-35-29(32)27(23-30)21-24-9-10-26-22-28(12-11-25(26)20-24)31-13-6-5-7-14-31;1-17(15-26)16-28-23(27)21(14-24)12-18-5-6-20-13-22(8-7-19(20)11-18)25-9-3-2-4-10-25/h9-12,20-22H,2-8,13-19H2,1H3;5-8,11-13,17,26H,2-4,9-10,15-16H2,1H3/b27-21+;21-12+
InChIKeyFPTYOCAQBCMVCW-LSCBNNALSA-N
XLogP9.80
TPSA145.35 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.10
LogP ≤ 59.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-methoxyethoxy)ethoxy]ethyl (Z)-2-cyano-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enoate
CID 177411368
2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl propanoate
CID 177047614
(2E)-6,7,8-trihydroxy-3-oxo-2-[(6-piperidin-1-ylnaphthalen-2-yl)methylidene]octanenitrile
CID 166480533
2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl 2-aminoacetate
CID 177047687
(Z)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]prop-2-enamide
CID 118384244
2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl (2S)-2,6-diaminohexanoate
CID 177047710
2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethyl (3R)-3-amino-3-phenylpropanoate
CID 177047624
2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 177047727
2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl dihydrogen phosphate
CID 147371129
dodecyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 54088952
decyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 3511303
(2E)-6-[2-(2-hydroxyethoxy)ethoxy]-2-[[6-(2-methylpyrrolidin-1-yl)naphthalen-2-yl]methylidene]-3-oxohexanenitrile
CID 166480605

Frequently Asked Questions

What is the IUPAC name of 2-(2-hexoxyethoxy)ethyl (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoate;(3-hydroxy-2-methylpropyl) (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoate?
The IUPAC name of 2-(2-hexoxyethoxy)ethyl (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoate;(3-hydroxy-2-methylpropyl) (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoate (CID 158105538) is 2-(2-hexoxyethoxy)ethyl (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoate;(3-hydroxy-2-methylpropyl) (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoate.
What is the SMILES notation for 2-(2-hexoxyethoxy)ethyl (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoate;(3-hydroxy-2-methylpropyl) (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoate?
The canonical SMILES for 2-(2-hexoxyethoxy)ethyl (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoate;(3-hydroxy-2-methylpropyl) (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoate is CC(CO)COC(=O)/C(C#N)=C/c1ccc2cc(N3CCCCC3)ccc2c1.CCCCCCOCCOCCOC(=O)/C(C#N)=C/c1ccc2cc(N3CCCCC3)ccc2c1.
What is the InChIKey of 2-(2-hexoxyethoxy)ethyl (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoate;(3-hydroxy-2-methylpropyl) (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoate?
The InChIKey is FPTYOCAQBCMVCW-LSCBNNALSA-N. The full InChI is InChI=1S/C29H38N2O4.C23H26N2O3/c1-2-3-4-8-15-33-16-17-34-18-19-35-29(32)27(23-30)21-24-9-10-26-22-28(12-11-25(26)20-24)31-13-6-5-7-14-31;1-17(15-26)16-28-23(27)21(14-24)12-18-5-6-20-13-22(8-7-19(20)11-18)25-9-3-2-4-10-25/h9-12,20-22H,2-8,13-19H2,1H3;5-8,11-13,17,26H,2-4,9-10,15-16H2,1H3/b27-21+;21-12+.
What are the key properties of 2-(2-hexoxyethoxy)ethyl (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoate;(3-hydroxy-2-methylpropyl) (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoate?
2-(2-hexoxyethoxy)ethyl (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoate;(3-hydroxy-2-methylpropyl) (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoate has a molecular weight of 857.10 g/mol, XLogP of 9.80, 20 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hexoxyethoxy)ethyl (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoate;(3-hydroxy-2-methylpropyl) (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoate is sourced from PubChem (CID 158105538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).