3-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylic acid

C23H29N5O5 — CID 164831241

IUPAC3-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCN(CC1CCC1)C(=O)OCc1c(-c2ccc(OC3CC4C(C3)C4C(=O)O)cn2)nnn1C
InChIInChI=1S/C23H29N5O5/c1-27(11-13-4-3-5-13)23(31)32-12-19-21(25-26-28(19)2)18-7-6-14(10-24-18)33-15-8-16-17(9-15)20(16)22(29)30/h6-7,10,13,15-17,20H,3-5,8-9,11-12H2,1-2H3,(H,29,30)
InChIKeyKVUJCVAYLHMBNZ-UHFFFAOYSA-N
MW455.52 g/mol
LogP2.73
Rot. Bonds8

About 3-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylic acid

3-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 164831241) has the molecular formula C23H29N5O5 and a molecular weight of 455.52 g/mol. Its IUPAC name is 3-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name3-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID164831241
Molecular FormulaC23H29N5O5
Molecular Weight455.52 g/mol
Exact Mass455.22
IUPAC Name3-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCN(CC1CCC1)C(=O)OCc1c(-c2ccc(OC3CC4C(C3)C4C(=O)O)cn2)nnn1C
InChIInChI=1S/C23H29N5O5/c1-27(11-13-4-3-5-13)23(31)32-12-19-21(25-26-28(19)2)18-7-6-14(10-24-18)33-15-8-16-17(9-15)20(16)22(29)30/h6-7,10,13,15-17,20H,3-5,8-9,11-12H2,1-2H3,(H,29,30)
InChIKeyKVUJCVAYLHMBNZ-UHFFFAOYSA-N
XLogP2.73
TPSA119.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of 3-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylic acid (CID 164831241) is 3-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for 3-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for 3-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylic acid is CN(CC1CCC1)C(=O)OCc1c(-c2ccc(OC3CC4C(C3)C4C(=O)O)cn2)nnn1C.
What is the InChIKey of 3-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is KVUJCVAYLHMBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O5/c1-27(11-13-4-3-5-13)23(31)32-12-19-21(25-26-28(19)2)18-7-6-14(10-24-18)33-15-8-16-17(9-15)20(16)22(29)30/h6-7,10,13,15-17,20H,3-5,8-9,11-12H2,1-2H3,(H,29,30).
What are the key properties of 3-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylic acid?
3-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 455.52 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 164831241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).