(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-[ethyl-[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]pent-4-enoyl]amino]butanoate

C31H44N2O6 — CID 166922087

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-[ethyl-[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]pent-4-enoyl]amino]butanoate
SMILESC=CCC(NC(=O)/C=C/c1ccc(O)c(OC)c1)C(=O)N(CC)C(CC)C(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C31H44N2O6/c1-8-11-22(32-27(35)15-13-20-12-14-24(34)25(18-20)38-7)28(36)33(10-3)23(9-2)29(37)39-26-19-21-16-17-31(26,6)30(21,4)5/h8,12-15,18,21-23,26,34H,1,9-11,16-17,19H2,2-7H3,(H,32,35)/b15-13+
InChIKeyWJJMULIXRIFISG-FYWRMAATSA-N
MW540.70 g/mol
LogP4.86
Rot. Bonds12

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-[ethyl-[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]pent-4-enoyl]amino]butanoate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-[ethyl-[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]pent-4-enoyl]amino]butanoate (PubChem CID 166922087) has the molecular formula C31H44N2O6 and a molecular weight of 540.70 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-[ethyl-[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]pent-4-enoyl]amino]butanoate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-[ethyl-[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]pent-4-enoyl]amino]butanoate
PubChem CID166922087
Molecular FormulaC31H44N2O6
Molecular Weight540.70 g/mol
Exact Mass540.32
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-[ethyl-[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]pent-4-enoyl]amino]butanoate
SMILESC=CCC(NC(=O)/C=C/c1ccc(O)c(OC)c1)C(=O)N(CC)C(CC)C(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C31H44N2O6/c1-8-11-22(32-27(35)15-13-20-12-14-24(34)25(18-20)38-7)28(36)33(10-3)23(9-2)29(37)39-26-19-21-16-17-31(26,6)30(21,4)5/h8,12-15,18,21-23,26,34H,1,9-11,16-17,19H2,2-7H3,(H,32,35)/b15-13+
InChIKeyWJJMULIXRIFISG-FYWRMAATSA-N
XLogP4.86
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.70
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 5315483
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]cyclopropanecarbonyl]pyrrolidine-2-carboxylate
CID 130433960
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 85366960
[(1R,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-hydroxy-3-methoxybenzoate
CID 16760109
dimethyl (2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]pentanedioate
CID 56925975
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-3-(5-ethenyl-2-hydroxyphenyl)-2-methylprop-2-enoate
CID 139802018
[(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate
CID 91748871
ethyl (2S)-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-phenylpropanoate
CID 123180402
(2R)-6-amino-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]hexanoic acid
CID 25051030
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-[(E,2R)-6-(3,4-dihydroxyphenyl)-2-methyl-4-oxohex-5-enoyl]pyrrolidine-2-carboxylate
CID 147241789
2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 126506257
methyl (E)-3-[3-methoxy-4-[2-oxo-2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethoxy]phenyl]prop-2-enoate
CID 36927656

Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-[ethyl-[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]pent-4-enoyl]amino]butanoate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-[ethyl-[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]pent-4-enoyl]amino]butanoate (CID 166922087) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-[ethyl-[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]pent-4-enoyl]amino]butanoate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-[ethyl-[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]pent-4-enoyl]amino]butanoate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-[ethyl-[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]pent-4-enoyl]amino]butanoate is C=CCC(NC(=O)/C=C/c1ccc(O)c(OC)c1)C(=O)N(CC)C(CC)C(=O)OC1CC2CCC1(C)C2(C)C.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-[ethyl-[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]pent-4-enoyl]amino]butanoate?
The InChIKey is WJJMULIXRIFISG-FYWRMAATSA-N. The full InChI is InChI=1S/C31H44N2O6/c1-8-11-22(32-27(35)15-13-20-12-14-24(34)25(18-20)38-7)28(36)33(10-3)23(9-2)29(37)39-26-19-21-16-17-31(26,6)30(21,4)5/h8,12-15,18,21-23,26,34H,1,9-11,16-17,19H2,2-7H3,(H,32,35)/b15-13+.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-[ethyl-[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]pent-4-enoyl]amino]butanoate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-[ethyl-[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]pent-4-enoyl]amino]butanoate has a molecular weight of 540.70 g/mol, XLogP of 4.86, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-[ethyl-[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]pent-4-enoyl]amino]butanoate is sourced from PubChem (CID 166922087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).