1-[5-[methyl-(4-phenylcyclohexyl)carbamoyl]-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylic acid

C37H51NO3 — CID 70929840

IUPAC1-[5-[methyl-(4-phenylcyclohexyl)carbamoyl]-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylic acid
SMILESCN(C(=O)C1CC2CC3CC(C45CC6CCCC(C(=O)O)(C4)C(C6)C5)(C2)CC3C1)C1CCC(c2ccccc2)CC1
InChIInChI=1S/C37H51NO3/c1-38(32-11-9-27(10-12-32)26-7-3-2-4-8-26)33(39)28-14-25-15-29-20-35(19-25,21-30(29)17-28)36-18-24-6-5-13-37(23-36,34(40)41)31(16-24)22-36/h2-4,7-8,24-25,27-32H,5-6,9-23H2,1H3,(H,40,41)
InChIKeyWWTBXQDPYWNWMY-UHFFFAOYSA-N
MW557.82 g/mol
LogP8.07
Rot. Bonds5

About 1-[5-[methyl-(4-phenylcyclohexyl)carbamoyl]-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylic acid

1-[5-[methyl-(4-phenylcyclohexyl)carbamoyl]-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylic acid (PubChem CID 70929840) has the molecular formula C37H51NO3 and a molecular weight of 557.82 g/mol. Its IUPAC name is 1-[5-[methyl-(4-phenylcyclohexyl)carbamoyl]-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-[methyl-(4-phenylcyclohexyl)carbamoyl]-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylic acid
PubChem CID70929840
Molecular FormulaC37H51NO3
Molecular Weight557.82 g/mol
Exact Mass557.39
IUPAC Name1-[5-[methyl-(4-phenylcyclohexyl)carbamoyl]-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylic acid
SMILESCN(C(=O)C1CC2CC3CC(C45CC6CCCC(C(=O)O)(C4)C(C6)C5)(C2)CC3C1)C1CCC(c2ccccc2)CC1
InChIInChI=1S/C37H51NO3/c1-38(32-11-9-27(10-12-32)26-7-3-2-4-8-26)33(39)28-14-25-15-29-20-35(19-25,21-30(29)17-28)36-18-24-6-5-13-37(23-36,34(40)41)31(16-24)22-36/h2-4,7-8,24-25,27-32H,5-6,9-23H2,1H3,(H,40,41)
InChIKeyWWTBXQDPYWNWMY-UHFFFAOYSA-N
XLogP8.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.82
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[5-[methyl-(4-phenylcyclohexyl)carbamoyl]-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylic acid with MolForge

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Related Compounds

1-[5-[cyclohexyl(ethyl)carbamoyl]-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylic acid
CID 70929841
1-(5-carboxy-1-tricyclo[5.3.1.03,9]undecanyl)tricyclo[5.3.1.03,9]undecane-3-carboxylic acid
CID 70929883
methyl 1-[5-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylate
CID 70929861
N-methyl-N-(4-phenylcyclohexyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 55774524
N-methyl-2-(2-oxoazocan-1-yl)-N-(4-phenylcyclohexyl)acetamide
CID 55761544
N-methyl-N-(4-phenylcyclohexyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 51121156
4-chloro-N-methyl-N-(4-phenylcyclohexyl)benzamide
CID 19381387
1-methyl-1-(4-phenylcyclohexyl)-3-(1,3,4-thiadiazol-2-yl)urea
CID 75363597
N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-[methyl-(4-phenylcyclohexyl)amino]acetamide
CID 47547029
N-methoxy-N-methyl-3-phenylcyclobutane-1-carboxamide
CID 58053348
6-chloro-N-methyl-N-(4-phenylcyclohexyl)pyridine-3-carboxamide
CID 134022024
1-(4-phenylcyclohexyl)propan-1-one
CID 13042788

Frequently Asked Questions

What is the IUPAC name of 1-[5-[methyl-(4-phenylcyclohexyl)carbamoyl]-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylic acid?
The IUPAC name of 1-[5-[methyl-(4-phenylcyclohexyl)carbamoyl]-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylic acid (CID 70929840) is 1-[5-[methyl-(4-phenylcyclohexyl)carbamoyl]-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylic acid.
What is the SMILES notation for 1-[5-[methyl-(4-phenylcyclohexyl)carbamoyl]-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylic acid?
The canonical SMILES for 1-[5-[methyl-(4-phenylcyclohexyl)carbamoyl]-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylic acid is CN(C(=O)C1CC2CC3CC(C45CC6CCCC(C(=O)O)(C4)C(C6)C5)(C2)CC3C1)C1CCC(c2ccccc2)CC1.
What is the InChIKey of 1-[5-[methyl-(4-phenylcyclohexyl)carbamoyl]-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylic acid?
The InChIKey is WWTBXQDPYWNWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51NO3/c1-38(32-11-9-27(10-12-32)26-7-3-2-4-8-26)33(39)28-14-25-15-29-20-35(19-25,21-30(29)17-28)36-18-24-6-5-13-37(23-36,34(40)41)31(16-24)22-36/h2-4,7-8,24-25,27-32H,5-6,9-23H2,1H3,(H,40,41).
What are the key properties of 1-[5-[methyl-(4-phenylcyclohexyl)carbamoyl]-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylic acid?
1-[5-[methyl-(4-phenylcyclohexyl)carbamoyl]-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylic acid has a molecular weight of 557.82 g/mol, XLogP of 8.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[methyl-(4-phenylcyclohexyl)carbamoyl]-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylic acid is sourced from PubChem (CID 70929840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).