2-[[8-[3-(3,3-dimethyl-2-oxoindol-1-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid

C34H38N4O4 — CID 58046658

IUPAC2-[[8-[3-(3,3-dimethyl-2-oxoindol-1-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid
SMILESCC1(C)C(=O)N(CCCN2CCC3(CC2)C(=O)N(Cc2ccccc2C(=O)O)CN3c2ccccc2)c2ccccc21
InChIInChI=1S/C34H38N4O4/c1-33(2)28-15-8-9-16-29(28)37(31(33)41)20-10-19-35-21-17-34(18-22-35)32(42)36(24-38(34)26-12-4-3-5-13-26)23-25-11-6-7-14-27(25)30(39)40/h3-9,11-16H,10,17-24H2,1-2H3,(H,39,40)
InChIKeySPKAEJSJVNLYMN-UHFFFAOYSA-N
MW566.70 g/mol
LogP4.74
Rot. Bonds8

About 2-[[8-[3-(3,3-dimethyl-2-oxoindol-1-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid

2-[[8-[3-(3,3-dimethyl-2-oxoindol-1-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid (PubChem CID 58046658) has the molecular formula C34H38N4O4 and a molecular weight of 566.70 g/mol. Its IUPAC name is 2-[[8-[3-(3,3-dimethyl-2-oxoindol-1-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[8-[3-(3,3-dimethyl-2-oxoindol-1-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid
PubChem CID58046658
Molecular FormulaC34H38N4O4
Molecular Weight566.70 g/mol
Exact Mass566.29
IUPAC Name2-[[8-[3-(3,3-dimethyl-2-oxoindol-1-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid
SMILESCC1(C)C(=O)N(CCCN2CCC3(CC2)C(=O)N(Cc2ccccc2C(=O)O)CN3c2ccccc2)c2ccccc21
InChIInChI=1S/C34H38N4O4/c1-33(2)28-15-8-9-16-29(28)37(31(33)41)20-10-19-35-21-17-34(18-22-35)32(42)36(24-38(34)26-12-4-3-5-13-26)23-25-11-6-7-14-27(25)30(39)40/h3-9,11-16H,10,17-24H2,1-2H3,(H,39,40)
InChIKeySPKAEJSJVNLYMN-UHFFFAOYSA-N
XLogP4.74
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.70
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[8-[3-(3,3-dimethyl-2-oxoindol-1-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-[3-(3,3-dimethyl-2-oxoindol-1-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid?
The IUPAC name of 2-[[8-[3-(3,3-dimethyl-2-oxoindol-1-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid (CID 58046658) is 2-[[8-[3-(3,3-dimethyl-2-oxoindol-1-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[8-[3-(3,3-dimethyl-2-oxoindol-1-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[8-[3-(3,3-dimethyl-2-oxoindol-1-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid is CC1(C)C(=O)N(CCCN2CCC3(CC2)C(=O)N(Cc2ccccc2C(=O)O)CN3c2ccccc2)c2ccccc21.
What is the InChIKey of 2-[[8-[3-(3,3-dimethyl-2-oxoindol-1-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid?
The InChIKey is SPKAEJSJVNLYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O4/c1-33(2)28-15-8-9-16-29(28)37(31(33)41)20-10-19-35-21-17-34(18-22-35)32(42)36(24-38(34)26-12-4-3-5-13-26)23-25-11-6-7-14-27(25)30(39)40/h3-9,11-16H,10,17-24H2,1-2H3,(H,39,40).
What are the key properties of 2-[[8-[3-(3,3-dimethyl-2-oxoindol-1-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid?
2-[[8-[3-(3,3-dimethyl-2-oxoindol-1-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid has a molecular weight of 566.70 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-[3-(3,3-dimethyl-2-oxoindol-1-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid is sourced from PubChem (CID 58046658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).