methyl 3-[3-[methyl-(4-phenylphenyl)carbamoyl]-1-adamantyl]adamantane-1-carboxylate

C36H43NO3 — CID 58493862

IUPACmethyl 3-[3-[methyl-(4-phenylphenyl)carbamoyl]-1-adamantyl]adamantane-1-carboxylate
SMILESCOC(=O)C12CC3CC(C1)CC(C14CC5CC(CC(C(=O)N(C)c6ccc(-c7ccccc7)cc6)(C5)C1)C4)(C3)C2
InChIInChI=1S/C36H43NO3/c1-37(30-10-8-29(9-11-30)28-6-4-3-5-7-28)31(38)33-14-24-12-25(15-33)19-35(18-24,22-33)36-20-26-13-27(21-36)17-34(16-26,23-36)32(39)40-2/h3-11,24-27H,12-23H2,1-2H3
InChIKeySIIIOPPSTHMLFV-UHFFFAOYSA-N
MW537.74 g/mol
LogP7.66
Rot. Bonds5

About methyl 3-[3-[methyl-(4-phenylphenyl)carbamoyl]-1-adamantyl]adamantane-1-carboxylate

methyl 3-[3-[methyl-(4-phenylphenyl)carbamoyl]-1-adamantyl]adamantane-1-carboxylate (PubChem CID 58493862) has the molecular formula C36H43NO3 and a molecular weight of 537.74 g/mol. Its IUPAC name is methyl 3-[3-[methyl-(4-phenylphenyl)carbamoyl]-1-adamantyl]adamantane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-[methyl-(4-phenylphenyl)carbamoyl]-1-adamantyl]adamantane-1-carboxylate
PubChem CID58493862
Molecular FormulaC36H43NO3
Molecular Weight537.74 g/mol
Exact Mass537.32
IUPAC Namemethyl 3-[3-[methyl-(4-phenylphenyl)carbamoyl]-1-adamantyl]adamantane-1-carboxylate
SMILESCOC(=O)C12CC3CC(C1)CC(C14CC5CC(CC(C(=O)N(C)c6ccc(-c7ccccc7)cc6)(C5)C1)C4)(C3)C2
InChIInChI=1S/C36H43NO3/c1-37(30-10-8-29(9-11-30)28-6-4-3-5-7-28)31(38)33-14-24-12-25(15-33)19-35(18-24,22-33)36-20-26-13-27(21-36)17-34(16-26,23-36)32(39)40-2/h3-11,24-27H,12-23H2,1-2H3
InChIKeySIIIOPPSTHMLFV-UHFFFAOYSA-N
XLogP7.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.74
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[(4-methoxyphenyl)-methylcarbamoyl]-1-adamantyl]adamantane-1-carboxylic acid
CID 58493896
methyl 3-[3-[ethyl(methyl)carbamoyl]-1-adamantyl]adamantane-1-carboxylate
CID 58493851
methyl (5S,7R)-3-[chloro(phenyl)methyl]adamantane-1-carboxylate
CID 101053617
3-[3-[methyl(2-phenylethyl)carbamoyl]-1-adamantyl]adamantane-1-carboxylic acid
CID 44625662
methyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]-pyridin-4-ylcarbamoyl]adamantane-1-carboxylate
CID 21063241
methyl 3-(4-methylphenyl)adamantane-1-carboxylate
CID 3985939
methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
CID 98116671
(5R,7R)-3-chloro-N-(6-methoxy-3-pyridinyl)-N-methyladamantane-1-carboxamide
CID 98501890
methyl 2-(N-methyl-4-phenylanilino)-2-oxoacetate
CID 115142268
methyl (5R,7R)-3-aminoadamantane-1-carboxylate
CID 23309146
[3-[methyl(phenyl)carbamoyl]oxy-1-adamantyl] N-methyl-N-phenylcarbamate
CID 118583406
(2S)-2-[(3-methoxycarbonyladamantane-1-carbonyl)amino]-3-(4-pyridin-2-ylphenyl)propanoic acid
CID 21063251

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[methyl-(4-phenylphenyl)carbamoyl]-1-adamantyl]adamantane-1-carboxylate?
The IUPAC name of methyl 3-[3-[methyl-(4-phenylphenyl)carbamoyl]-1-adamantyl]adamantane-1-carboxylate (CID 58493862) is methyl 3-[3-[methyl-(4-phenylphenyl)carbamoyl]-1-adamantyl]adamantane-1-carboxylate.
What is the SMILES notation for methyl 3-[3-[methyl-(4-phenylphenyl)carbamoyl]-1-adamantyl]adamantane-1-carboxylate?
The canonical SMILES for methyl 3-[3-[methyl-(4-phenylphenyl)carbamoyl]-1-adamantyl]adamantane-1-carboxylate is COC(=O)C12CC3CC(C1)CC(C14CC5CC(CC(C(=O)N(C)c6ccc(-c7ccccc7)cc6)(C5)C1)C4)(C3)C2.
What is the InChIKey of methyl 3-[3-[methyl-(4-phenylphenyl)carbamoyl]-1-adamantyl]adamantane-1-carboxylate?
The InChIKey is SIIIOPPSTHMLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43NO3/c1-37(30-10-8-29(9-11-30)28-6-4-3-5-7-28)31(38)33-14-24-12-25(15-33)19-35(18-24,22-33)36-20-26-13-27(21-36)17-34(16-26,23-36)32(39)40-2/h3-11,24-27H,12-23H2,1-2H3.
What are the key properties of methyl 3-[3-[methyl-(4-phenylphenyl)carbamoyl]-1-adamantyl]adamantane-1-carboxylate?
methyl 3-[3-[methyl-(4-phenylphenyl)carbamoyl]-1-adamantyl]adamantane-1-carboxylate has a molecular weight of 537.74 g/mol, XLogP of 7.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[methyl-(4-phenylphenyl)carbamoyl]-1-adamantyl]adamantane-1-carboxylate is sourced from PubChem (CID 58493862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).