2-[7-(cyclohexylcarbamoyl)-4',5-dimethylspiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C29H43NO4 — CID 177378692

IUPAC2-[7-(cyclohexylcarbamoyl)-4',5-dimethylspiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc(C(=O)NC2CCCCC2)c2c(c1C(OC(C)(C)C)C(=O)O)C1(CC2)CCC(C)CC1
InChIInChI=1S/C29H43NO4/c1-18-11-14-29(15-12-18)16-13-21-22(26(31)30-20-9-7-6-8-10-20)17-19(2)23(24(21)29)25(27(32)33)34-28(3,4)5/h17-18,20,25H,6-16H2,1-5H3,(H,30,31)(H,32,33)
InChIKeyWDMSZNTZMLFAIQ-UHFFFAOYSA-N
MW469.67 g/mol
LogP6.39
Rot. Bonds5

About 2-[7-(cyclohexylcarbamoyl)-4',5-dimethylspiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[7-(cyclohexylcarbamoyl)-4',5-dimethylspiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 177378692) has the molecular formula C29H43NO4 and a molecular weight of 469.67 g/mol. Its IUPAC name is 2-[7-(cyclohexylcarbamoyl)-4',5-dimethylspiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[7-(cyclohexylcarbamoyl)-4',5-dimethylspiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID177378692
Molecular FormulaC29H43NO4
Molecular Weight469.67 g/mol
Exact Mass469.32
IUPAC Name2-[7-(cyclohexylcarbamoyl)-4',5-dimethylspiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc(C(=O)NC2CCCCC2)c2c(c1C(OC(C)(C)C)C(=O)O)C1(CC2)CCC(C)CC1
InChIInChI=1S/C29H43NO4/c1-18-11-14-29(15-12-18)16-13-21-22(26(31)30-20-9-7-6-8-10-20)17-19(2)23(24(21)29)25(27(32)33)34-28(3,4)5/h17-18,20,25H,6-16H2,1-5H3,(H,30,31)(H,32,33)
InChIKeyWDMSZNTZMLFAIQ-UHFFFAOYSA-N
XLogP6.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.67
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(cyclohexylcarbamoyl)-4',5-dimethylspiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[7-(cyclohexylcarbamoyl)-4',5-dimethylspiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 177378692) is 2-[7-(cyclohexylcarbamoyl)-4',5-dimethylspiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[7-(cyclohexylcarbamoyl)-4',5-dimethylspiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[7-(cyclohexylcarbamoyl)-4',5-dimethylspiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc(C(=O)NC2CCCCC2)c2c(c1C(OC(C)(C)C)C(=O)O)C1(CC2)CCC(C)CC1.
What is the InChIKey of 2-[7-(cyclohexylcarbamoyl)-4',5-dimethylspiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is WDMSZNTZMLFAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43NO4/c1-18-11-14-29(15-12-18)16-13-21-22(26(31)30-20-9-7-6-8-10-20)17-19(2)23(24(21)29)25(27(32)33)34-28(3,4)5/h17-18,20,25H,6-16H2,1-5H3,(H,30,31)(H,32,33).
What are the key properties of 2-[7-(cyclohexylcarbamoyl)-4',5-dimethylspiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[7-(cyclohexylcarbamoyl)-4',5-dimethylspiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 469.67 g/mol, XLogP of 6.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(cyclohexylcarbamoyl)-4',5-dimethylspiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 177378692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).