2-[4-(1H-imidazol-2-ylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid

C16H25N5O3 — CID 72936778

IUPAC2-[4-(1H-imidazol-2-ylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid
SMILESCN1CCN(Cc2ncc[nH]2)CC12CCC(=O)N(CC(=O)O)CC2
InChIInChI=1S/C16H25N5O3/c1-19-8-9-20(10-13-17-5-6-18-13)12-16(19)3-2-14(22)21(7-4-16)11-15(23)24/h5-6H,2-4,7-12H2,1H3,(H,17,18)(H,23,24)
InChIKeyWNROTIKSXPSQOY-UHFFFAOYSA-N
MW335.41 g/mol
LogP-0.01
Rot. Bonds4

About 2-[4-(1H-imidazol-2-ylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid

2-[4-(1H-imidazol-2-ylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid (PubChem CID 72936778) has the molecular formula C16H25N5O3 and a molecular weight of 335.41 g/mol. Its IUPAC name is 2-[4-(1H-imidazol-2-ylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(1H-imidazol-2-ylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid
PubChem CID72936778
Molecular FormulaC16H25N5O3
Molecular Weight335.41 g/mol
Exact Mass335.20
IUPAC Name2-[4-(1H-imidazol-2-ylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid
SMILESCN1CCN(Cc2ncc[nH]2)CC12CCC(=O)N(CC(=O)O)CC2
InChIInChI=1S/C16H25N5O3/c1-19-8-9-20(10-13-17-5-6-18-13)12-16(19)3-2-14(22)21(7-4-16)11-15(23)24/h5-6H,2-4,7-12H2,1H3,(H,17,18)(H,23,24)
InChIKeyWNROTIKSXPSQOY-UHFFFAOYSA-N
XLogP-0.01
TPSA92.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-imidazol-2-ylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid?
The IUPAC name of 2-[4-(1H-imidazol-2-ylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid (CID 72936778) is 2-[4-(1H-imidazol-2-ylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid.
What is the SMILES notation for 2-[4-(1H-imidazol-2-ylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid?
The canonical SMILES for 2-[4-(1H-imidazol-2-ylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid is CN1CCN(Cc2ncc[nH]2)CC12CCC(=O)N(CC(=O)O)CC2.
What is the InChIKey of 2-[4-(1H-imidazol-2-ylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid?
The InChIKey is WNROTIKSXPSQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O3/c1-19-8-9-20(10-13-17-5-6-18-13)12-16(19)3-2-14(22)21(7-4-16)11-15(23)24/h5-6H,2-4,7-12H2,1H3,(H,17,18)(H,23,24).
What are the key properties of 2-[4-(1H-imidazol-2-ylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid?
2-[4-(1H-imidazol-2-ylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid has a molecular weight of 335.41 g/mol, XLogP of -0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-imidazol-2-ylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid is sourced from PubChem (CID 72936778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).