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

C24H35NO4 — CID 90715358

IUPAC1-adamantylmethyl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate
SMILESCc1c(C)c(O)n(C2CCC(C(=O)OCC34CC5CC(CC(C5)C3)C4)CC2)c1O
InChIInChI=1S/C24H35NO4/c1-14-15(2)22(27)25(21(14)26)20-5-3-19(4-6-20)23(28)29-13-24-10-16-7-17(11-24)9-18(8-16)12-24/h16-20,26-27H,3-13H2,1-2H3
InChIKeyJJFYLNOOQZZGOO-UHFFFAOYSA-N
MW401.55 g/mol
LogP5.01
Rot. Bonds4

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

1-adamantylmethyl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate (PubChem CID 90715358) has the molecular formula C24H35NO4 and a molecular weight of 401.55 g/mol. Its IUPAC name is 1-adamantylmethyl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name1-adamantylmethyl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate
PubChem CID90715358
Molecular FormulaC24H35NO4
Molecular Weight401.55 g/mol
Exact Mass401.26
IUPAC Name1-adamantylmethyl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate
SMILESCc1c(C)c(O)n(C2CCC(C(=O)OCC34CC5CC(CC(C5)C3)C4)CC2)c1O
InChIInChI=1S/C24H35NO4/c1-14-15(2)22(27)25(21(14)26)20-5-3-19(4-6-20)23(28)29-13-24-10-16-7-17(11-24)9-18(8-16)12-24/h16-20,26-27H,3-13H2,1-2H3
InChIKeyJJFYLNOOQZZGOO-UHFFFAOYSA-N
XLogP5.01
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 55.01
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
Oxan-2-yl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate
CID 53929291
1-Adamantylmethyl 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate
CID 53991519
(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
1-Adamantyl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate
CID 54378132
(3-Oxocyclohexyl) 3-[4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexanecarbonyl]oxyadamantane-1-carboxylate
CID 54512133
1-Ethoxyethyl 3-[3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoyloxy]adamantane-1-carboxylate
CID 91210156

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate?
The IUPAC name of 1-adamantylmethyl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate (CID 90715358) is 1-adamantylmethyl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for 1-adamantylmethyl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate?
The canonical SMILES for 1-adamantylmethyl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate is Cc1c(C)c(O)n(C2CCC(C(=O)OCC34CC5CC(CC(C5)C3)C4)CC2)c1O.
What is the InChIKey of 1-adamantylmethyl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate?
The InChIKey is JJFYLNOOQZZGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO4/c1-14-15(2)22(27)25(21(14)26)20-5-3-19(4-6-20)23(28)29-13-24-10-16-7-17(11-24)9-18(8-16)12-24/h16-20,26-27H,3-13H2,1-2H3.
What are the key properties of 1-adamantylmethyl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate?
1-adamantylmethyl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate has a molecular weight of 401.55 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 90715358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).