3-(3,4-dihydroxyphenyl)-N-[(1S,3S)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]-2-hydroxycyclohexyl]prop-2-enamide

C24H26N2O7 — CID 175367848

IUPAC3-(3,4-dihydroxyphenyl)-N-[(1S,3S)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]-2-hydroxycyclohexyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(O)c(O)c1)N[C@H]1CCC[C@H](NC(=O)C=Cc2ccc(O)c(O)c2)C1O
InChIInChI=1S/C24H26N2O7/c27-18-8-4-14(12-20(18)29)6-10-22(31)25-16-2-1-3-17(24(16)33)26-23(32)11-7-15-5-9-19(28)21(30)13-15/h4-13,16-17,24,27-30,33H,1-3H2,(H,25,31)(H,26,32)/t16-,17-,24?/m0/s1
InChIKeyQWLLVCAWONDDIT-FEVSBGBPSA-N
MW454.48 g/mol
LogP1.75
Rot. Bonds6

About 3-(3,4-dihydroxyphenyl)-N-[(1S,3S)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]-2-hydroxycyclohexyl]prop-2-enamide

3-(3,4-dihydroxyphenyl)-N-[(1S,3S)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]-2-hydroxycyclohexyl]prop-2-enamide (PubChem CID 175367848) has the molecular formula C24H26N2O7 and a molecular weight of 454.48 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenyl)-N-[(1S,3S)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]-2-hydroxycyclohexyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3,4-dihydroxyphenyl)-N-[(1S,3S)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]-2-hydroxycyclohexyl]prop-2-enamide
PubChem CID175367848
Molecular FormulaC24H26N2O7
Molecular Weight454.48 g/mol
Exact Mass454.17
IUPAC Name3-(3,4-dihydroxyphenyl)-N-[(1S,3S)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]-2-hydroxycyclohexyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(O)c(O)c1)N[C@H]1CCC[C@H](NC(=O)C=Cc2ccc(O)c(O)c2)C1O
InChIInChI=1S/C24H26N2O7/c27-18-8-4-14(12-20(18)29)6-10-22(31)25-16-2-1-3-17(24(16)33)26-23(32)11-7-15-5-9-19(28)21(30)13-15/h4-13,16-17,24,27-30,33H,1-3H2,(H,25,31)(H,26,32)/t16-,17-,24?/m0/s1
InChIKeyQWLLVCAWONDDIT-FEVSBGBPSA-N
XLogP1.75
TPSA159.35 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.48
LogP ≤ 51.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-hydroxyphenyl)-N-[(1S,2S)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]cyclohexyl]prop-2-enamide
CID 102001285
(E)-N-(2-hydroxycyclohexyl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 55063743
(E)-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide
CID 14989749
(E)-3-(4-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]prop-2-enamide
CID 104956851
(E)-3-phenyl-N-[(1S,2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]cyclohexyl]prop-2-enamide
CID 1334632
(E)-N-(2-hydroxycyclohexyl)-3-phenylprop-2-enamide
CID 14965451
3-(3-bromophenyl)-N-(2-hydroxycyclohexyl)prop-2-enamide
CID 76941453
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]prop-2-enamide
CID 104927946
(E)-3-(3,4-dimethoxyphenyl)-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide
CID 6981079
3-(3,4-dihydroxyphenyl)-N-[(2,3,4-trihydroxyphenyl)methyl]prop-2-enamide
CID 54121370
(Z)-N-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 23275357

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxyphenyl)-N-[(1S,3S)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]-2-hydroxycyclohexyl]prop-2-enamide?
The IUPAC name of 3-(3,4-dihydroxyphenyl)-N-[(1S,3S)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]-2-hydroxycyclohexyl]prop-2-enamide (CID 175367848) is 3-(3,4-dihydroxyphenyl)-N-[(1S,3S)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]-2-hydroxycyclohexyl]prop-2-enamide.
What is the SMILES notation for 3-(3,4-dihydroxyphenyl)-N-[(1S,3S)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]-2-hydroxycyclohexyl]prop-2-enamide?
The canonical SMILES for 3-(3,4-dihydroxyphenyl)-N-[(1S,3S)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]-2-hydroxycyclohexyl]prop-2-enamide is O=C(C=Cc1ccc(O)c(O)c1)N[C@H]1CCC[C@H](NC(=O)C=Cc2ccc(O)c(O)c2)C1O.
What is the InChIKey of 3-(3,4-dihydroxyphenyl)-N-[(1S,3S)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]-2-hydroxycyclohexyl]prop-2-enamide?
The InChIKey is QWLLVCAWONDDIT-FEVSBGBPSA-N. The full InChI is InChI=1S/C24H26N2O7/c27-18-8-4-14(12-20(18)29)6-10-22(31)25-16-2-1-3-17(24(16)33)26-23(32)11-7-15-5-9-19(28)21(30)13-15/h4-13,16-17,24,27-30,33H,1-3H2,(H,25,31)(H,26,32)/t16-,17-,24?/m0/s1.
What are the key properties of 3-(3,4-dihydroxyphenyl)-N-[(1S,3S)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]-2-hydroxycyclohexyl]prop-2-enamide?
3-(3,4-dihydroxyphenyl)-N-[(1S,3S)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]-2-hydroxycyclohexyl]prop-2-enamide has a molecular weight of 454.48 g/mol, XLogP of 1.75, 6 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxyphenyl)-N-[(1S,3S)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]-2-hydroxycyclohexyl]prop-2-enamide is sourced from PubChem (CID 175367848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).