1-adamantyl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate

C23H33NO4 — CID 54378132

IUPAC1-adamantyl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate
SMILESCc1c(C)c(O)n(C2CCC(C(=O)OC34CC5CC(CC(C5)C3)C4)CC2)c1O
InChIInChI=1S/C23H33NO4/c1-13-14(2)21(26)24(20(13)25)19-5-3-18(4-6-19)22(27)28-23-10-15-7-16(11-23)9-17(8-15)12-23/h15-19,25-26H,3-12H2,1-2H3
InChIKeyUXZXREWBWZXRST-UHFFFAOYSA-N
MW387.52 g/mol
LogP4.76
Rot. Bonds3

About 1-adamantyl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate

1-adamantyl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate (PubChem CID 54378132) has the molecular formula C23H33NO4 and a molecular weight of 387.52 g/mol. Its IUPAC name is 1-adamantyl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name1-adamantyl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate
PubChem CID54378132
Molecular FormulaC23H33NO4
Molecular Weight387.52 g/mol
Exact Mass387.24
IUPAC Name1-adamantyl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate
SMILESCc1c(C)c(O)n(C2CCC(C(=O)OC34CC5CC(CC(C5)C3)C4)CC2)c1O
InChIInChI=1S/C23H33NO4/c1-13-14(2)21(26)24(20(13)25)19-5-3-18(4-6-19)22(27)28-23-10-15-7-16(11-23)9-17(8-15)12-23/h15-19,25-26H,3-12H2,1-2H3
InChIKeyUXZXREWBWZXRST-UHFFFAOYSA-N
XLogP4.76
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(10,13-dimethyl-17-octan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate
CID 53639121
2-Adamantyl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate
CID 53640361
Methyl 3-[4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexanecarbonyl]oxyadamantane-1-carboxylate
CID 53747074
(1-Methylcyclohexyl) 3-[3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoyloxy]adamantane-1-carboxylate
CID 53994894
Methyl 3-[3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoyloxy]adamantane-1-carboxylate
CID 54071229
(9-Hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl)methyl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate
CID 54105805
(1,4a-Dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl)methyl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate
CID 54336255
(3-Oxocyclohexyl) 3-[4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexanecarbonyl]oxyadamantane-1-carboxylate
CID 54512133
1-Adamantylmethyl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate
CID 90715358
1-Ethoxyethyl 3-[3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoyloxy]adamantane-1-carboxylate
CID 91210156
[(3R)-10,13-dimethyl-17-octan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate
CID 91369388
1-Adamantyl 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate
CID 91498371

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate?
The IUPAC name of 1-adamantyl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate (CID 54378132) is 1-adamantyl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for 1-adamantyl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate?
The canonical SMILES for 1-adamantyl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate is Cc1c(C)c(O)n(C2CCC(C(=O)OC34CC5CC(CC(C5)C3)C4)CC2)c1O.
What is the InChIKey of 1-adamantyl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate?
The InChIKey is UXZXREWBWZXRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO4/c1-13-14(2)21(26)24(20(13)25)19-5-3-18(4-6-19)22(27)28-23-10-15-7-16(11-23)9-17(8-15)12-23/h15-19,25-26H,3-12H2,1-2H3.
What are the key properties of 1-adamantyl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate?
1-adamantyl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate has a molecular weight of 387.52 g/mol, XLogP of 4.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 54378132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).