6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-4-methylpyrrolidine-3-carboxylic acid;4-methylpyrrolidine-3-carboxylic acid

C54H74N2O7 — CID 158052023

IUPAC6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-4-methylpyrrolidine-3-carboxylic acid;4-methylpyrrolidine-3-carboxylic acid
SMILESCC(C)(C)C1CCC(Oc2ccc3cc(C=O)ccc3c2)CC1.CC1CN(Cc2ccc3cc(OC4CCC(C(C)(C)C)CC4)ccc3c2)CC1C(=O)O.CC1CNCC1C(=O)O
InChIInChI=1S/C27H37NO3.C21H26O2.C6H11NO2/c1-18-15-28(17-25(18)26(29)30)16-19-5-6-21-14-24(10-7-20(21)13-19)31-23-11-8-22(9-12-23)27(2,3)4;1-21(2,3)18-7-10-19(11-8-18)23-20-9-6-16-12-15(14-22)4-5-17(16)13-20;1-4-2-7-3-5(4)6(8)9/h5-7,10,13-14,18,22-23,25H,8-9,11-12,15-17H2,1-4H3,(H,29,30);4-6,9,12-14,18-19H,7-8,10-11H2,1-3H3;4-5,7H,2-3H2,1H3,(H,8,9)
InChIKeyFJPDROHPZAZYRH-UHFFFAOYSA-N
MW863.19 g/mol
LogP11.54
Rot. Bonds9

About 6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-4-methylpyrrolidine-3-carboxylic acid;4-methylpyrrolidine-3-carboxylic acid

6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-4-methylpyrrolidine-3-carboxylic acid;4-methylpyrrolidine-3-carboxylic acid (PubChem CID 158052023) has the molecular formula C54H74N2O7 and a molecular weight of 863.19 g/mol. Its IUPAC name is 6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-4-methylpyrrolidine-3-carboxylic acid;4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-4-methylpyrrolidine-3-carboxylic acid;4-methylpyrrolidine-3-carboxylic acid
PubChem CID158052023
Molecular FormulaC54H74N2O7
Molecular Weight863.19 g/mol
Exact Mass862.55
IUPAC Name6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-4-methylpyrrolidine-3-carboxylic acid;4-methylpyrrolidine-3-carboxylic acid
SMILESCC(C)(C)C1CCC(Oc2ccc3cc(C=O)ccc3c2)CC1.CC1CN(Cc2ccc3cc(OC4CCC(C(C)(C)C)CC4)ccc3c2)CC1C(=O)O.CC1CNCC1C(=O)O
InChIInChI=1S/C27H37NO3.C21H26O2.C6H11NO2/c1-18-15-28(17-25(18)26(29)30)16-19-5-6-21-14-24(10-7-20(21)13-19)31-23-11-8-22(9-12-23)27(2,3)4;1-21(2,3)18-7-10-19(11-8-18)23-20-9-6-16-12-15(14-22)4-5-17(16)13-20;1-4-2-7-3-5(4)6(8)9/h5-7,10,13-14,18,22-23,25H,8-9,11-12,15-17H2,1-4H3,(H,29,30);4-6,9,12-14,18-19H,7-8,10-11H2,1-3H3;4-5,7H,2-3H2,1H3,(H,8,9)
InChIKeyFJPDROHPZAZYRH-UHFFFAOYSA-N
XLogP11.54
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.19
LogP ≤ 511.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-4-methylpyrrolidine-3-carboxylic acid;4-methylpyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;2-[4-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]piperazin-1-yl]pyrimidine;2-piperazin-1-ylpyrimidine
CID 162030014
6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;dimethyl 1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-4,4-dicarboxylate;2-hydroxy-1-[4-(2-hydroxyacetyl)piperidin-4-yl]ethanone
CID 158470346
3-[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylic acid;methyl 3-[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylate
CID 159092343
1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]pyrrolidine-3-carboxylic acid;methane;methyl 1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]pyrrolidine-3-carboxylate
CID 159481087
6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;ethyl 3-amino-2,2-dimethylpropanoate;ethyl 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]-2,2-dimethylpropanoate
CID 158248181
2-aminoacetonitrile;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;2-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]acetonitrile;methane
CID 159584625
[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-4-ethylpiperidin-4-yl] hydrogen carbonate
CID 122471514
1-[2-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]ethyl]pyrrolidine-3-carboxylic acid
CID 70496927
ethyl (3R)-1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-3-carboxylate
CID 66926766
methyl 1-[[6-[4-(2-methoxypropan-2-yl)cyclohexyl]oxynaphthalen-2-yl]methyl]azetidine-3-carboxylate
CID 66926452
3-amino-N-(benzenesulfonyl)propanamide;N-(benzenesulfonyl)-3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]propanamide;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde
CID 158936073
6-(4-methylcyclohexyl)oxynaphthalene-2-carbaldehyde
CID 118243893

Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-4-methylpyrrolidine-3-carboxylic acid;4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-4-methylpyrrolidine-3-carboxylic acid;4-methylpyrrolidine-3-carboxylic acid (CID 158052023) is 6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-4-methylpyrrolidine-3-carboxylic acid;4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-4-methylpyrrolidine-3-carboxylic acid;4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-4-methylpyrrolidine-3-carboxylic acid;4-methylpyrrolidine-3-carboxylic acid is CC(C)(C)C1CCC(Oc2ccc3cc(C=O)ccc3c2)CC1.CC1CN(Cc2ccc3cc(OC4CCC(C(C)(C)C)CC4)ccc3c2)CC1C(=O)O.CC1CNCC1C(=O)O.
What is the InChIKey of 6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-4-methylpyrrolidine-3-carboxylic acid;4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is FJPDROHPZAZYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO3.C21H26O2.C6H11NO2/c1-18-15-28(17-25(18)26(29)30)16-19-5-6-21-14-24(10-7-20(21)13-19)31-23-11-8-22(9-12-23)27(2,3)4;1-21(2,3)18-7-10-19(11-8-18)23-20-9-6-16-12-15(14-22)4-5-17(16)13-20;1-4-2-7-3-5(4)6(8)9/h5-7,10,13-14,18,22-23,25H,8-9,11-12,15-17H2,1-4H3,(H,29,30);4-6,9,12-14,18-19H,7-8,10-11H2,1-3H3;4-5,7H,2-3H2,1H3,(H,8,9).
What are the key properties of 6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-4-methylpyrrolidine-3-carboxylic acid;4-methylpyrrolidine-3-carboxylic acid?
6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-4-methylpyrrolidine-3-carboxylic acid;4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 863.19 g/mol, XLogP of 11.54, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-4-methylpyrrolidine-3-carboxylic acid;4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 158052023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).