4-[(1R)-1-[2-(azepan-1-yl)-8-tert-butyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzoic acid

C31H47N3O3 — CID 71202022

IUPAC4-[(1R)-1-[2-(azepan-1-yl)-8-tert-butyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzoic acid
SMILESCC(C)CC[C@H](c1ccc(C(=O)O)cc1)N1C(=O)C(N2CCCCCC2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C31H47N3O3/c1-22(2)10-15-26(23-11-13-24(14-12-23)29(36)37)34-28(35)27(33-20-8-6-7-9-21-33)32-31(34)18-16-25(17-19-31)30(3,4)5/h11-14,22,25-26H,6-10,15-21H2,1-5H3,(H,36,37)/t25?,26-,31?/m1/s1
InChIKeyALKFAZUULQIHSG-VYPMCXKTSA-N
MW509.74 g/mol
LogP6.91
Rot. Bonds6

About 4-[(1R)-1-[2-(azepan-1-yl)-8-tert-butyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzoic acid

4-[(1R)-1-[2-(azepan-1-yl)-8-tert-butyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzoic acid (PubChem CID 71202022) has the molecular formula C31H47N3O3 and a molecular weight of 509.74 g/mol. Its IUPAC name is 4-[(1R)-1-[2-(azepan-1-yl)-8-tert-butyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzoic acid.

Molecular Properties

Compound Name4-[(1R)-1-[2-(azepan-1-yl)-8-tert-butyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzoic acid
PubChem CID71202022
Molecular FormulaC31H47N3O3
Molecular Weight509.74 g/mol
Exact Mass509.36
IUPAC Name4-[(1R)-1-[2-(azepan-1-yl)-8-tert-butyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzoic acid
SMILESCC(C)CC[C@H](c1ccc(C(=O)O)cc1)N1C(=O)C(N2CCCCCC2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C31H47N3O3/c1-22(2)10-15-26(23-11-13-24(14-12-23)29(36)37)34-28(35)27(33-20-8-6-7-9-21-33)32-31(34)18-16-25(17-19-31)30(3,4)5/h11-14,22,25-26H,6-10,15-21H2,1-5H3,(H,36,37)/t25?,26-,31?/m1/s1
InChIKeyALKFAZUULQIHSG-VYPMCXKTSA-N
XLogP6.91
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.74
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[2-(azepan-1-yl)-8-tert-butyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzoic acid?
The IUPAC name of 4-[(1R)-1-[2-(azepan-1-yl)-8-tert-butyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzoic acid (CID 71202022) is 4-[(1R)-1-[2-(azepan-1-yl)-8-tert-butyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzoic acid.
What is the SMILES notation for 4-[(1R)-1-[2-(azepan-1-yl)-8-tert-butyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzoic acid?
The canonical SMILES for 4-[(1R)-1-[2-(azepan-1-yl)-8-tert-butyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzoic acid is CC(C)CC[C@H](c1ccc(C(=O)O)cc1)N1C(=O)C(N2CCCCCC2)=NC12CCC(C(C)(C)C)CC2.
What is the InChIKey of 4-[(1R)-1-[2-(azepan-1-yl)-8-tert-butyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzoic acid?
The InChIKey is ALKFAZUULQIHSG-VYPMCXKTSA-N. The full InChI is InChI=1S/C31H47N3O3/c1-22(2)10-15-26(23-11-13-24(14-12-23)29(36)37)34-28(35)27(33-20-8-6-7-9-21-33)32-31(34)18-16-25(17-19-31)30(3,4)5/h11-14,22,25-26H,6-10,15-21H2,1-5H3,(H,36,37)/t25?,26-,31?/m1/s1.
What are the key properties of 4-[(1R)-1-[2-(azepan-1-yl)-8-tert-butyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzoic acid?
4-[(1R)-1-[2-(azepan-1-yl)-8-tert-butyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzoic acid has a molecular weight of 509.74 g/mol, XLogP of 6.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[2-(azepan-1-yl)-8-tert-butyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzoic acid is sourced from PubChem (CID 71202022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).