2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]propanoic acid

C27H29N3O3 — CID 118432198

IUPAC2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]propanoic acid
SMILESCC(C(=O)O)N1CN(c2ccccc2)C2(CCN(Cc3cccc4ccccc34)CC2)C1=O
InChIInChI=1S/C27H29N3O3/c1-20(25(31)32)29-19-30(23-11-3-2-4-12-23)27(26(29)33)14-16-28(17-15-27)18-22-10-7-9-21-8-5-6-13-24(21)22/h2-13,20H,14-19H2,1H3,(H,31,32)
InChIKeyJDVSXNJNYDQUFZ-UHFFFAOYSA-N
MW443.55 g/mol
LogP3.95
Rot. Bonds5

About 2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]propanoic acid

2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]propanoic acid (PubChem CID 118432198) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]propanoic acid
PubChem CID118432198
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]propanoic acid
SMILESCC(C(=O)O)N1CN(c2ccccc2)C2(CCN(Cc3cccc4ccccc34)CC2)C1=O
InChIInChI=1S/C27H29N3O3/c1-20(25(31)32)29-19-30(23-11-3-2-4-12-23)27(26(29)33)14-16-28(17-15-27)18-22-10-7-9-21-8-5-6-13-24(21)22/h2-13,20H,14-19H2,1H3,(H,31,32)
InChIKeyJDVSXNJNYDQUFZ-UHFFFAOYSA-N
XLogP3.95
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]propanoic acid?
The IUPAC name of 2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]propanoic acid (CID 118432198) is 2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]propanoic acid.
What is the SMILES notation for 2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]propanoic acid?
The canonical SMILES for 2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]propanoic acid is CC(C(=O)O)N1CN(c2ccccc2)C2(CCN(Cc3cccc4ccccc34)CC2)C1=O.
What is the InChIKey of 2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]propanoic acid?
The InChIKey is JDVSXNJNYDQUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-20(25(31)32)29-19-30(23-11-3-2-4-12-23)27(26(29)33)14-16-28(17-15-27)18-22-10-7-9-21-8-5-6-13-24(21)22/h2-13,20H,14-19H2,1H3,(H,31,32).
What are the key properties of 2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]propanoic acid?
2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]propanoic acid has a molecular weight of 443.55 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]propanoic acid is sourced from PubChem (CID 118432198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).