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

C54H76N2O6 — CID 159481087

IUPAC1-[[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
SMILESC.CC(C)(C)C1CCC(Oc2ccc3cc(CN4CCC(C(=O)O)C4)ccc3c2)CC1.COC(=O)C1CCN(Cc2ccc3cc(OC4CCC(C(C)(C)C)CC4)ccc3c2)C1
InChIInChI=1S/C27H37NO3.C26H35NO3.CH4/c1-27(2,3)23-8-11-24(12-9-23)31-25-10-7-20-15-19(5-6-21(20)16-25)17-28-14-13-22(18-28)26(29)30-4;1-26(2,3)22-7-10-23(11-8-22)30-24-9-6-19-14-18(4-5-20(19)15-24)16-27-13-12-21(17-27)25(28)29;/h5-7,10,15-16,22-24H,8-9,11-14,17-18H2,1-4H3;4-6,9,14-15,21-23H,7-8,10-13,16-17H2,1-3H3,(H,28,29);1H4
InChIKeyLWZYEHNGXYLDQF-UHFFFAOYSA-N
MW849.21 g/mol
LogP12.18
Rot. Bonds10

About 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

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 (PubChem CID 159481087) has the molecular formula C54H76N2O6 and a molecular weight of 849.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[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
PubChem CID159481087
Molecular FormulaC54H76N2O6
Molecular Weight849.21 g/mol
Exact Mass848.57
IUPAC Name1-[[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
SMILESC.CC(C)(C)C1CCC(Oc2ccc3cc(CN4CCC(C(=O)O)C4)ccc3c2)CC1.COC(=O)C1CCN(Cc2ccc3cc(OC4CCC(C(C)(C)C)CC4)ccc3c2)C1
InChIInChI=1S/C27H37NO3.C26H35NO3.CH4/c1-27(2,3)23-8-11-24(12-9-23)31-25-10-7-20-15-19(5-6-21(20)16-25)17-28-14-13-22(18-28)26(29)30-4;1-26(2,3)22-7-10-23(11-8-22)30-24-9-6-19-14-18(4-5-20(19)15-24)16-27-13-12-21(17-27)25(28)29;/h5-7,10,15-16,22-24H,8-9,11-14,17-18H2,1-4H3;4-6,9,14-15,21-23H,7-8,10-13,16-17H2,1-3H3,(H,28,29);1H4
InChIKeyLWZYEHNGXYLDQF-UHFFFAOYSA-N
XLogP12.18
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.21
LogP ≤ 512.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]ethyl]pyrrolidine-3-carboxylic acid
CID 70496927
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
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
[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-4-ethylpiperidin-4-yl] hydrogen carbonate
CID 122471514
1-[(6-ethylnaphthalen-2-yl)methyl]pyrrolidine-3-carboxylic acid
CID 144687726
1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-1-yl]methyl]piperidine-4-carboxylic acid
CID 73292615
1-[[6-(4,4-dimethylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-4-carboxylic acid;ethyl 1-[[6-(4,4-dimethylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate
CID 158328113
lithium;ethyl 1-[[6-(4-phenylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate;1-[[6-(4-phenylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-4-carboxylic acid;hydroxide
CID 159998730
4-cyclopentylcyclohexan-1-ol;methane;methyl 1-[[6-(4-cyclopentylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidine-3-carboxylate;methyl 1-[(6-hydroxynaphthalen-2-yl)methyl]azetidine-3-carboxylate
CID 159428529
methyl 1-[[4-bromo-6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methyl]azetidine-3-carboxylate
CID 70498365
ethyl 1-[[6-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate
CID 118347020

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC(C)(C)C1CCC(Oc2ccc3cc(CN4CCC(C(=O)O)C4)ccc3c2)CC1.COC(=O)C1CCN(Cc2ccc3cc(OC4CCC(C(C)(C)C)CC4)ccc3c2)C1.
What is the InChIKey of 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?
The InChIKey is LWZYEHNGXYLDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO3.C26H35NO3.CH4/c1-27(2,3)23-8-11-24(12-9-23)31-25-10-7-20-15-19(5-6-21(20)16-25)17-28-14-13-22(18-28)26(29)30-4;1-26(2,3)22-7-10-23(11-8-22)30-24-9-6-19-14-18(4-5-20(19)15-24)16-27-13-12-21(17-27)25(28)29;/h5-7,10,15-16,22-24H,8-9,11-14,17-18H2,1-4H3;4-6,9,14-15,21-23H,7-8,10-13,16-17H2,1-3H3,(H,28,29);1H4.
What are the key properties of 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?
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 has a molecular weight of 849.21 g/mol, XLogP of 12.18, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159481087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).