3-[3-[(4-methoxyphenyl)-methylcarbamoyl]-1-adamantyl]adamantane-1-carboxylic acid

C30H39NO4 — CID 58493896

IUPAC3-[3-[(4-methoxyphenyl)-methylcarbamoyl]-1-adamantyl]adamantane-1-carboxylic acid
SMILESCOc1ccc(N(C)C(=O)C23CC4CC(C2)CC(C25CC6CC(CC(C(=O)O)(C6)C2)C5)(C4)C3)cc1
InChIInChI=1S/C30H39NO4/c1-31(23-3-5-24(35-2)6-4-23)25(32)27-9-19-7-20(10-27)14-29(13-19,17-27)30-15-21-8-22(16-30)12-28(11-21,18-30)26(33)34/h3-6,19-22H,7-18H2,1-2H3,(H,33,34)
InChIKeyDKHKGNXZPXBJQR-UHFFFAOYSA-N
MW477.65 g/mol
LogP5.92
Rot. Bonds5

About 3-[3-[(4-methoxyphenyl)-methylcarbamoyl]-1-adamantyl]adamantane-1-carboxylic acid

3-[3-[(4-methoxyphenyl)-methylcarbamoyl]-1-adamantyl]adamantane-1-carboxylic acid (PubChem CID 58493896) has the molecular formula C30H39NO4 and a molecular weight of 477.65 g/mol. Its IUPAC name is 3-[3-[(4-methoxyphenyl)-methylcarbamoyl]-1-adamantyl]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-[(4-methoxyphenyl)-methylcarbamoyl]-1-adamantyl]adamantane-1-carboxylic acid
PubChem CID58493896
Molecular FormulaC30H39NO4
Molecular Weight477.65 g/mol
Exact Mass477.29
IUPAC Name3-[3-[(4-methoxyphenyl)-methylcarbamoyl]-1-adamantyl]adamantane-1-carboxylic acid
SMILESCOc1ccc(N(C)C(=O)C23CC4CC(C2)CC(C25CC6CC(CC(C(=O)O)(C6)C2)C5)(C4)C3)cc1
InChIInChI=1S/C30H39NO4/c1-31(23-3-5-24(35-2)6-4-23)25(32)27-9-19-7-20(10-27)14-29(13-19,17-27)30-15-21-8-22(16-30)12-28(11-21,18-30)26(33)34/h3-6,19-22H,7-18H2,1-2H3,(H,33,34)
InChIKeyDKHKGNXZPXBJQR-UHFFFAOYSA-N
XLogP5.92
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.65
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[3-[methyl-(4-phenylphenyl)carbamoyl]-1-adamantyl]adamantane-1-carboxylate
CID 58493862
(5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxylic acid
CID 98044309
3-[3-[methyl(2-phenylethyl)carbamoyl]-1-adamantyl]adamantane-1-carboxylic acid
CID 44625662
(5R,7R)-3-chloro-N-(6-methoxy-3-pyridinyl)-N-methyladamantane-1-carboxamide
CID 98501890
1-(hydroxymethyl)-N-(4-methoxyphenyl)-N-methylcyclobutane-1-carboxamide
CID 115183985
(5S,7R)-3-(2-fluoro-4-methoxyphenyl)adamantane-1-carboxylic acid
CID 2431648
(4-methoxyphenyl)-methylcarbamic acid
CID 22047987
methyl 3-[3-[ethyl(methyl)carbamoyl]-1-adamantyl]adamantane-1-carboxylate
CID 58493851
(5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxamide
CID 98079985
(5R,7R)-3-(4-methoxyphenyl)-N-methyl-N-(thiophen-3-ylmethyl)adamantane-1-carboxamide
CID 98140188
(5R,7R)-3-(4-methoxyphenyl)-N-propan-2-yladamantane-1-carboxamide
CID 98138085
1-(1-adamantyl)-2-(4-methoxyphenoxy)ethanone
CID 102403256

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-methoxyphenyl)-methylcarbamoyl]-1-adamantyl]adamantane-1-carboxylic acid?
The IUPAC name of 3-[3-[(4-methoxyphenyl)-methylcarbamoyl]-1-adamantyl]adamantane-1-carboxylic acid (CID 58493896) is 3-[3-[(4-methoxyphenyl)-methylcarbamoyl]-1-adamantyl]adamantane-1-carboxylic acid.
What is the SMILES notation for 3-[3-[(4-methoxyphenyl)-methylcarbamoyl]-1-adamantyl]adamantane-1-carboxylic acid?
The canonical SMILES for 3-[3-[(4-methoxyphenyl)-methylcarbamoyl]-1-adamantyl]adamantane-1-carboxylic acid is COc1ccc(N(C)C(=O)C23CC4CC(C2)CC(C25CC6CC(CC(C(=O)O)(C6)C2)C5)(C4)C3)cc1.
What is the InChIKey of 3-[3-[(4-methoxyphenyl)-methylcarbamoyl]-1-adamantyl]adamantane-1-carboxylic acid?
The InChIKey is DKHKGNXZPXBJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39NO4/c1-31(23-3-5-24(35-2)6-4-23)25(32)27-9-19-7-20(10-27)14-29(13-19,17-27)30-15-21-8-22(16-30)12-28(11-21,18-30)26(33)34/h3-6,19-22H,7-18H2,1-2H3,(H,33,34).
What are the key properties of 3-[3-[(4-methoxyphenyl)-methylcarbamoyl]-1-adamantyl]adamantane-1-carboxylic acid?
3-[3-[(4-methoxyphenyl)-methylcarbamoyl]-1-adamantyl]adamantane-1-carboxylic acid has a molecular weight of 477.65 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-methoxyphenyl)-methylcarbamoyl]-1-adamantyl]adamantane-1-carboxylic acid is sourced from PubChem (CID 58493896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).