7-(4-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]tricyclo[3.3.1.11,3]decane-3-carboxamide

C25H28ClNO3 — CID 66619659

IUPAC7-(4-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]tricyclo[3.3.1.11,3]decane-3-carboxamide
SMILESO=C(NCCc1ccc(O)c(O)c1)C12CC3CC(c4ccc(Cl)cc4)CC(C3)(C1)C2
InChIInChI=1S/C25H28ClNO3/c26-20-4-2-18(3-5-20)19-9-17-11-24(13-19)14-25(12-17,15-24)23(30)27-8-7-16-1-6-21(28)22(29)10-16/h1-6,10,17,19,28-29H,7-9,11-15H2,(H,27,30)
InChIKeyNOJBSIHHVBQVKL-UHFFFAOYSA-N
MW425.96 g/mol
LogP5.16
Rot. Bonds5

About 7-(4-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]tricyclo[3.3.1.11,3]decane-3-carboxamide

7-(4-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]tricyclo[3.3.1.11,3]decane-3-carboxamide (PubChem CID 66619659) has the molecular formula C25H28ClNO3 and a molecular weight of 425.96 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]tricyclo[3.3.1.11,3]decane-3-carboxamide.

Molecular Properties

Compound Name7-(4-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]tricyclo[3.3.1.11,3]decane-3-carboxamide
PubChem CID66619659
Molecular FormulaC25H28ClNO3
Molecular Weight425.96 g/mol
Exact Mass425.18
IUPAC Name7-(4-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]tricyclo[3.3.1.11,3]decane-3-carboxamide
SMILESO=C(NCCc1ccc(O)c(O)c1)C12CC3CC(c4ccc(Cl)cc4)CC(C3)(C1)C2
InChIInChI=1S/C25H28ClNO3/c26-20-4-2-18(3-5-20)19-9-17-11-24(13-19)14-25(12-17,15-24)23(30)27-8-7-16-1-6-21(28)22(29)10-16/h1-6,10,17,19,28-29H,7-9,11-15H2,(H,27,30)
InChIKeyNOJBSIHHVBQVKL-UHFFFAOYSA-N
XLogP5.16
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.96
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-(4-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]tricyclo[3.3.1.11,3]decane-3-carboxamide with MolForge

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Related Compounds

3-(4-chlorophenyl)-N-[(3,4-dihydroxyphenyl)methyl]adamantane-1-carboxamide
CID 15983462
(5S,7R)-3-(4-chlorophenyl)-N-[2-(3,4-dichlorophenyl)ethyl]adamantane-1-carboxamide
CID 102341548
[5-[2-[[3-(4-chlorophenyl)adamantane-1-carbonyl]amino]ethyl]-2-hydroxyphenyl] 2-amino-3-methylbutanoate
CID 46916886
(5R,7R)-3-bromo-N-[2-(4-hydroxyphenyl)ethyl]adamantane-1-carboxamide
CID 98471165
1-amino-N-[2-(4-chlorophenyl)ethyl]cyclobutane-1-carboxamide
CID 81172071
(1S)-2,2-dichloro-N-[2-(4-chlorophenyl)ethyl]-1-methylcyclopropane-1-carboxamide
CID 2229042
(5R,7R)-3-bromo-N-[2-(4-sulfamoylphenyl)ethyl]adamantane-1-carboxamide
CID 98392780
N-[(4-chlorophenyl)methyl]-2-(3,4-dihydroxyphenyl)acetamide
CID 113199023
(7S)-3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide
CID 71587865
4-chloro-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 78796642
3-[3,5-bis[6-(3,4-dihydroxyphenyl)-3-oxohexyl]-1-adamantyl]-N-[2-(3,4-dihydroxyphenyl)ethyl]propanamide
CID 157395341
4-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]benzene-1,2-diol
CID 3027257

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]tricyclo[3.3.1.11,3]decane-3-carboxamide?
The IUPAC name of 7-(4-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]tricyclo[3.3.1.11,3]decane-3-carboxamide (CID 66619659) is 7-(4-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]tricyclo[3.3.1.11,3]decane-3-carboxamide.
What is the SMILES notation for 7-(4-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]tricyclo[3.3.1.11,3]decane-3-carboxamide?
The canonical SMILES for 7-(4-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]tricyclo[3.3.1.11,3]decane-3-carboxamide is O=C(NCCc1ccc(O)c(O)c1)C12CC3CC(c4ccc(Cl)cc4)CC(C3)(C1)C2.
What is the InChIKey of 7-(4-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]tricyclo[3.3.1.11,3]decane-3-carboxamide?
The InChIKey is NOJBSIHHVBQVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO3/c26-20-4-2-18(3-5-20)19-9-17-11-24(13-19)14-25(12-17,15-24)23(30)27-8-7-16-1-6-21(28)22(29)10-16/h1-6,10,17,19,28-29H,7-9,11-15H2,(H,27,30).
What are the key properties of 7-(4-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]tricyclo[3.3.1.11,3]decane-3-carboxamide?
7-(4-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]tricyclo[3.3.1.11,3]decane-3-carboxamide has a molecular weight of 425.96 g/mol, XLogP of 5.16, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]tricyclo[3.3.1.11,3]decane-3-carboxamide is sourced from PubChem (CID 66619659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).