4-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]ethyl]-2-pyridinyl]benzoic acid

C23H28N2O5 — CID 175660626

IUPAC4-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]ethyl]-2-pyridinyl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCOC(CCc2ccnc(-c3ccc(C(=O)O)cc3)c2)C1
InChIInChI=1S/C23H28N2O5/c1-23(2,3)30-22(28)25-12-13-29-19(15-25)9-4-16-10-11-24-20(14-16)17-5-7-18(8-6-17)21(26)27/h5-8,10-11,14,19H,4,9,12-13,15H2,1-3H3,(H,26,27)
InChIKeyROVLSPWNDSXVKL-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.02
Rot. Bonds5

About 4-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]ethyl]-2-pyridinyl]benzoic acid

4-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]ethyl]-2-pyridinyl]benzoic acid (PubChem CID 175660626) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is 4-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]ethyl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]ethyl]-2-pyridinyl]benzoic acid
PubChem CID175660626
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name4-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]ethyl]-2-pyridinyl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCOC(CCc2ccnc(-c3ccc(C(=O)O)cc3)c2)C1
InChIInChI=1S/C23H28N2O5/c1-23(2,3)30-22(28)25-12-13-29-19(15-25)9-4-16-10-11-24-20(14-16)17-5-7-18(8-6-17)21(26)27/h5-8,10-11,14,19H,4,9,12-13,15H2,1-3H3,(H,26,27)
InChIKeyROVLSPWNDSXVKL-UHFFFAOYSA-N
XLogP4.02
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]ethyl]-2-pyridinyl]benzoic acid?
The IUPAC name of 4-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]ethyl]-2-pyridinyl]benzoic acid (CID 175660626) is 4-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]ethyl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]ethyl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 4-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]ethyl]-2-pyridinyl]benzoic acid is CC(C)(C)OC(=O)N1CCOC(CCc2ccnc(-c3ccc(C(=O)O)cc3)c2)C1.
What is the InChIKey of 4-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]ethyl]-2-pyridinyl]benzoic acid?
The InChIKey is ROVLSPWNDSXVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-23(2,3)30-22(28)25-12-13-29-19(15-25)9-4-16-10-11-24-20(14-16)17-5-7-18(8-6-17)21(26)27/h5-8,10-11,14,19H,4,9,12-13,15H2,1-3H3,(H,26,27).
What are the key properties of 4-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]ethyl]-2-pyridinyl]benzoic acid?
4-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]ethyl]-2-pyridinyl]benzoic acid has a molecular weight of 412.49 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]ethyl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 175660626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).