4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-5-methylpyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid

C30H37Cl2N3O4 — CID 118392307

IUPAC4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-5-methylpyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
SMILESCc1c(C(=O)N(CC(=O)c2c(Cl)cccc2Cl)CC2CCC3(CC2)CC3)cnn1C1CCC(C)(C(=O)O)CC1
InChIInChI=1S/C30H37Cl2N3O4/c1-19-22(16-33-35(19)21-8-10-29(2,11-9-21)28(38)39)27(37)34(17-20-6-12-30(13-7-20)14-15-30)18-25(36)26-23(31)4-3-5-24(26)32/h3-5,16,20-21H,6-15,17-18H2,1-2H3,(H,38,39)
InChIKeyYSJKMEPJWLKWCD-UHFFFAOYSA-N
MW574.55 g/mol
LogP7.00
Rot. Bonds8

About 4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-5-methylpyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid

4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-5-methylpyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 118392307) has the molecular formula C30H37Cl2N3O4 and a molecular weight of 574.55 g/mol. Its IUPAC name is 4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-5-methylpyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-5-methylpyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
PubChem CID118392307
Molecular FormulaC30H37Cl2N3O4
Molecular Weight574.55 g/mol
Exact Mass573.22
IUPAC Name4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-5-methylpyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
SMILESCc1c(C(=O)N(CC(=O)c2c(Cl)cccc2Cl)CC2CCC3(CC2)CC3)cnn1C1CCC(C)(C(=O)O)CC1
InChIInChI=1S/C30H37Cl2N3O4/c1-19-22(16-33-35(19)21-8-10-29(2,11-9-21)28(38)39)27(37)34(17-20-6-12-30(13-7-20)14-15-30)18-25(36)26-23(31)4-3-5-24(26)32/h3-5,16,20-21H,6-15,17-18H2,1-2H3,(H,38,39)
InChIKeyYSJKMEPJWLKWCD-UHFFFAOYSA-N
XLogP7.00
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.55
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-5-methylpyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-5-methylpyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-5-methylpyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid (CID 118392307) is 4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-5-methylpyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-5-methylpyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-5-methylpyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid is Cc1c(C(=O)N(CC(=O)c2c(Cl)cccc2Cl)CC2CCC3(CC2)CC3)cnn1C1CCC(C)(C(=O)O)CC1.
What is the InChIKey of 4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-5-methylpyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is YSJKMEPJWLKWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37Cl2N3O4/c1-19-22(16-33-35(19)21-8-10-29(2,11-9-21)28(38)39)27(37)34(17-20-6-12-30(13-7-20)14-15-30)18-25(36)26-23(31)4-3-5-24(26)32/h3-5,16,20-21H,6-15,17-18H2,1-2H3,(H,38,39).
What are the key properties of 4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-5-methylpyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?
4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-5-methylpyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 574.55 g/mol, XLogP of 7.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-5-methylpyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 118392307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).