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

C30H45NO4 — CID 177378693

IUPAC2-[7-(cycloheptylcarbamoyl)-4',5-dimethylspiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc(C(=O)NC2CCCCCC2)c2c(c1C(OC(C)(C)C)C(=O)O)C1(CC2)CCC(C)CC1
InChIInChI=1S/C30H45NO4/c1-19-12-15-30(16-13-19)17-14-22-23(27(32)31-21-10-8-6-7-9-11-21)18-20(2)24(25(22)30)26(28(33)34)35-29(3,4)5/h18-19,21,26H,6-17H2,1-5H3,(H,31,32)(H,33,34)
InChIKeyOJRZALXVPTWGHE-UHFFFAOYSA-N
MW483.69 g/mol
LogP6.78
Rot. Bonds5

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

2-[7-(cycloheptylcarbamoyl)-4',5-dimethylspiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 177378693) has the molecular formula C30H45NO4 and a molecular weight of 483.69 g/mol. Its IUPAC name is 2-[7-(cycloheptylcarbamoyl)-4',5-dimethylspiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[7-(cycloheptylcarbamoyl)-4',5-dimethylspiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID177378693
Molecular FormulaC30H45NO4
Molecular Weight483.69 g/mol
Exact Mass483.33
IUPAC Name2-[7-(cycloheptylcarbamoyl)-4',5-dimethylspiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc(C(=O)NC2CCCCCC2)c2c(c1C(OC(C)(C)C)C(=O)O)C1(CC2)CCC(C)CC1
InChIInChI=1S/C30H45NO4/c1-19-12-15-30(16-13-19)17-14-22-23(27(32)31-21-10-8-6-7-9-11-21)18-20(2)24(25(22)30)26(28(33)34)35-29(3,4)5/h18-19,21,26H,6-17H2,1-5H3,(H,31,32)(H,33,34)
InChIKeyOJRZALXVPTWGHE-UHFFFAOYSA-N
XLogP6.78
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.69
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(cyclohexylmethylsulfanylamino)-2,5,6-trimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134526509
5-chloro-N-cyclohexyl-2-methylbenzamide
CID 83407385
(2S)-2-[2-(cyclohexylcarbamoyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 86579681
2-[1-(cyclohexanecarbonyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134221802
N-cyclohexyl-2,5-dimethylbenzamide
CID 925443
N-cyclohexyl-3,4-difluoro-2,5-dimethylbenzamide
CID 17067316
N-cyclododecyl-2,4-dimethylbenzamide
CID 19656258
N-cyclohexyl-2,5-dimethoxy-4-methylbenzamide
CID 110763218
2-[2,5-dimethyl-4-(6-methylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90126105
N-cyclooctyl-2,4-dimethylpyrimidine-5-carboxamide
CID 66877554
N-cycloheptyl-2-fluoro-3-methylbenzamide
CID 80719060
N-cycloheptyl-4-hydrazinyl-2-methylbenzamide
CID 113400294

Frequently Asked Questions

What is the IUPAC name of 2-[7-(cycloheptylcarbamoyl)-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-(cycloheptylcarbamoyl)-4',5-dimethylspiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 177378693) is 2-[7-(cycloheptylcarbamoyl)-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-(cycloheptylcarbamoyl)-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-(cycloheptylcarbamoyl)-4',5-dimethylspiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc(C(=O)NC2CCCCCC2)c2c(c1C(OC(C)(C)C)C(=O)O)C1(CC2)CCC(C)CC1.
What is the InChIKey of 2-[7-(cycloheptylcarbamoyl)-4',5-dimethylspiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is OJRZALXVPTWGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45NO4/c1-19-12-15-30(16-13-19)17-14-22-23(27(32)31-21-10-8-6-7-9-11-21)18-20(2)24(25(22)30)26(28(33)34)35-29(3,4)5/h18-19,21,26H,6-17H2,1-5H3,(H,31,32)(H,33,34).
What are the key properties of 2-[7-(cycloheptylcarbamoyl)-4',5-dimethylspiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[7-(cycloheptylcarbamoyl)-4',5-dimethylspiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 483.69 g/mol, XLogP of 6.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(cycloheptylcarbamoyl)-4',5-dimethylspiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 177378693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).