2-[[2-[6-(4-carboxyphenyl)-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-3-methylimidazole-4-carboxylic acid

C26H27N5O5 — CID 163501073

IUPAC2-[[2-[6-(4-carboxyphenyl)-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-3-methylimidazole-4-carboxylic acid
SMILESCn1c(C(=O)O)cnc1CN1CCC2(CC1)CCN(c1ccc(-c3ccc(C(=O)O)cc3)nc1)C2=O
InChIInChI=1S/C26H27N5O5/c1-29-21(24(34)35)15-28-22(29)16-30-11-8-26(9-12-30)10-13-31(25(26)36)19-6-7-20(27-14-19)17-2-4-18(5-3-17)23(32)33/h2-7,14-15H,8-13,16H2,1H3,(H,32,33)(H,34,35)
InChIKeyCUTRAHNLMYRMQD-UHFFFAOYSA-N
MW489.53 g/mol
LogP2.90
Rot. Bonds6

About 2-[[2-[6-(4-carboxyphenyl)-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-3-methylimidazole-4-carboxylic acid

2-[[2-[6-(4-carboxyphenyl)-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-3-methylimidazole-4-carboxylic acid (PubChem CID 163501073) has the molecular formula C26H27N5O5 and a molecular weight of 489.53 g/mol. Its IUPAC name is 2-[[2-[6-(4-carboxyphenyl)-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-3-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[6-(4-carboxyphenyl)-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-3-methylimidazole-4-carboxylic acid
PubChem CID163501073
Molecular FormulaC26H27N5O5
Molecular Weight489.53 g/mol
Exact Mass489.20
IUPAC Name2-[[2-[6-(4-carboxyphenyl)-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-3-methylimidazole-4-carboxylic acid
SMILESCn1c(C(=O)O)cnc1CN1CCC2(CC1)CCN(c1ccc(-c3ccc(C(=O)O)cc3)nc1)C2=O
InChIInChI=1S/C26H27N5O5/c1-29-21(24(34)35)15-28-22(29)16-30-11-8-26(9-12-30)10-13-31(25(26)36)19-6-7-20(27-14-19)17-2-4-18(5-3-17)23(32)33/h2-7,14-15H,8-13,16H2,1H3,(H,32,33)(H,34,35)
InChIKeyCUTRAHNLMYRMQD-UHFFFAOYSA-N
XLogP2.90
TPSA128.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-(4-carboxyphenyl)-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-3-methylimidazole-4-carboxylic acid?
The IUPAC name of 2-[[2-[6-(4-carboxyphenyl)-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-3-methylimidazole-4-carboxylic acid (CID 163501073) is 2-[[2-[6-(4-carboxyphenyl)-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-3-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[[2-[6-(4-carboxyphenyl)-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-3-methylimidazole-4-carboxylic acid?
The canonical SMILES for 2-[[2-[6-(4-carboxyphenyl)-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-3-methylimidazole-4-carboxylic acid is Cn1c(C(=O)O)cnc1CN1CCC2(CC1)CCN(c1ccc(-c3ccc(C(=O)O)cc3)nc1)C2=O.
What is the InChIKey of 2-[[2-[6-(4-carboxyphenyl)-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-3-methylimidazole-4-carboxylic acid?
The InChIKey is CUTRAHNLMYRMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O5/c1-29-21(24(34)35)15-28-22(29)16-30-11-8-26(9-12-30)10-13-31(25(26)36)19-6-7-20(27-14-19)17-2-4-18(5-3-17)23(32)33/h2-7,14-15H,8-13,16H2,1H3,(H,32,33)(H,34,35).
What are the key properties of 2-[[2-[6-(4-carboxyphenyl)-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-3-methylimidazole-4-carboxylic acid?
2-[[2-[6-(4-carboxyphenyl)-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-3-methylimidazole-4-carboxylic acid has a molecular weight of 489.53 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[6-(4-carboxyphenyl)-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-3-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 163501073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).