4-[methyl(spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl)amino]butanoic acid

C24H29NO2 — CID 59416846

IUPAC4-[methyl(spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl)amino]butanoic acid
SMILESCN(CCCC(=O)O)C1CCC2(Cc3ccccc3Cc3ccccc32)C1
InChIInChI=1S/C24H29NO2/c1-25(14-6-11-23(26)27)21-12-13-24(17-21)16-20-9-3-2-7-18(20)15-19-8-4-5-10-22(19)24/h2-5,7-10,21H,6,11-17H2,1H3,(H,26,27)
InChIKeyDEORVGKZTLNYJA-UHFFFAOYSA-N
MW363.50 g/mol
LogP4.42
Rot. Bonds5

About 4-[methyl(spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl)amino]butanoic acid

4-[methyl(spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl)amino]butanoic acid (PubChem CID 59416846) has the molecular formula C24H29NO2 and a molecular weight of 363.50 g/mol. Its IUPAC name is 4-[methyl(spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl(spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl)amino]butanoic acid
PubChem CID59416846
Molecular FormulaC24H29NO2
Molecular Weight363.50 g/mol
Exact Mass363.22
IUPAC Name4-[methyl(spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl)amino]butanoic acid
SMILESCN(CCCC(=O)O)C1CCC2(Cc3ccccc3Cc3ccccc32)C1
InChIInChI=1S/C24H29NO2/c1-25(14-6-11-23(26)27)21-12-13-24(17-21)16-20-9-3-2-7-18(20)15-19-8-4-5-10-22(19)24/h2-5,7-10,21H,6,11-17H2,1H3,(H,26,27)
InChIKeyDEORVGKZTLNYJA-UHFFFAOYSA-N
XLogP4.42
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[methyl(spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl)amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl(spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl)amino]butanoic acid?
The IUPAC name of 4-[methyl(spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl)amino]butanoic acid (CID 59416846) is 4-[methyl(spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl)amino]butanoic acid.
What is the SMILES notation for 4-[methyl(spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl)amino]butanoic acid?
The canonical SMILES for 4-[methyl(spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl)amino]butanoic acid is CN(CCCC(=O)O)C1CCC2(Cc3ccccc3Cc3ccccc32)C1.
What is the InChIKey of 4-[methyl(spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl)amino]butanoic acid?
The InChIKey is DEORVGKZTLNYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO2/c1-25(14-6-11-23(26)27)21-12-13-24(17-21)16-20-9-3-2-7-18(20)15-19-8-4-5-10-22(19)24/h2-5,7-10,21H,6,11-17H2,1H3,(H,26,27).
What are the key properties of 4-[methyl(spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl)amino]butanoic acid?
4-[methyl(spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl)amino]butanoic acid has a molecular weight of 363.50 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl)amino]butanoic acid is sourced from PubChem (CID 59416846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).