1-[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid

C28H28N4O5 — CID 166541010

IUPAC1-[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid
SMILESCO[C@H]1CCN(c2nc3ccc(-n4cc(C(=O)O)c(=O)cc4-c4ccc(N5CCCC5)cc4)cc3o2)C1
InChIInChI=1S/C28H28N4O5/c1-36-21-10-13-31(16-21)28-29-23-9-8-20(14-26(23)37-28)32-17-22(27(34)35)25(33)15-24(32)18-4-6-19(7-5-18)30-11-2-3-12-30/h4-9,14-15,17,21H,2-3,10-13,16H2,1H3,(H,34,35)/t21-/m0/s1
InChIKeyZZJWDCSMZODCJS-NRFANRHFSA-N
MW500.56 g/mol
LogP4.17
Rot. Bonds6

About 1-[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid

1-[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid (PubChem CID 166541010) has the molecular formula C28H28N4O5 and a molecular weight of 500.56 g/mol. Its IUPAC name is 1-[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid
PubChem CID166541010
Molecular FormulaC28H28N4O5
Molecular Weight500.56 g/mol
Exact Mass500.21
IUPAC Name1-[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid
SMILESCO[C@H]1CCN(c2nc3ccc(-n4cc(C(=O)O)c(=O)cc4-c4ccc(N5CCCC5)cc4)cc3o2)C1
InChIInChI=1S/C28H28N4O5/c1-36-21-10-13-31(16-21)28-29-23-9-8-20(14-26(23)37-28)32-17-22(27(34)35)25(33)15-24(32)18-4-6-19(7-5-18)30-11-2-3-12-30/h4-9,14-15,17,21H,2-3,10-13,16H2,1H3,(H,34,35)/t21-/m0/s1
InChIKeyZZJWDCSMZODCJS-NRFANRHFSA-N
XLogP4.17
TPSA101.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid?
The IUPAC name of 1-[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid (CID 166541010) is 1-[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid is CO[C@H]1CCN(c2nc3ccc(-n4cc(C(=O)O)c(=O)cc4-c4ccc(N5CCCC5)cc4)cc3o2)C1.
What is the InChIKey of 1-[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid?
The InChIKey is ZZJWDCSMZODCJS-NRFANRHFSA-N. The full InChI is InChI=1S/C28H28N4O5/c1-36-21-10-13-31(16-21)28-29-23-9-8-20(14-26(23)37-28)32-17-22(27(34)35)25(33)15-24(32)18-4-6-19(7-5-18)30-11-2-3-12-30/h4-9,14-15,17,21H,2-3,10-13,16H2,1H3,(H,34,35)/t21-/m0/s1.
What are the key properties of 1-[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid?
1-[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid has a molecular weight of 500.56 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 166541010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).