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

C28H28N4O4 — CID 166541053

IUPAC1-[2-[(2R)-2-methylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid
SMILESC[C@@H]1CCCN1c1nc2ccc(-n3cc(C(=O)O)c(=O)cc3-c3ccc(N4CCCC4)cc3)cc2o1
InChIInChI=1S/C28H28N4O4/c1-18-5-4-14-31(18)28-29-23-11-10-21(15-26(23)36-28)32-17-22(27(34)35)25(33)16-24(32)19-6-8-20(9-7-19)30-12-2-3-13-30/h6-11,15-18H,2-5,12-14H2,1H3,(H,34,35)/t18-/m1/s1
InChIKeyYZSUNDPZCFWZQQ-GOSISDBHSA-N
MW484.56 g/mol
LogP4.93
Rot. Bonds5

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

1-[2-[(2R)-2-methylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid (PubChem CID 166541053) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is 1-[2-[(2R)-2-methylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2R)-2-methylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid
PubChem CID166541053
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Name1-[2-[(2R)-2-methylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid
SMILESC[C@@H]1CCCN1c1nc2ccc(-n3cc(C(=O)O)c(=O)cc3-c3ccc(N4CCCC4)cc3)cc2o1
InChIInChI=1S/C28H28N4O4/c1-18-5-4-14-31(18)28-29-23-11-10-21(15-26(23)36-28)32-17-22(27(34)35)25(33)16-24(32)19-6-8-20(9-7-19)30-12-2-3-13-30/h6-11,15-18H,2-5,12-14H2,1H3,(H,34,35)/t18-/m1/s1
InChIKeyYZSUNDPZCFWZQQ-GOSISDBHSA-N
XLogP4.93
TPSA91.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2R)-2-methylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid?
The IUPAC name of 1-[2-[(2R)-2-methylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid (CID 166541053) is 1-[2-[(2R)-2-methylpyrrolidin-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-[(2R)-2-methylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(2R)-2-methylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid is C[C@@H]1CCCN1c1nc2ccc(-n3cc(C(=O)O)c(=O)cc3-c3ccc(N4CCCC4)cc3)cc2o1.
What is the InChIKey of 1-[2-[(2R)-2-methylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid?
The InChIKey is YZSUNDPZCFWZQQ-GOSISDBHSA-N. The full InChI is InChI=1S/C28H28N4O4/c1-18-5-4-14-31(18)28-29-23-11-10-21(15-26(23)36-28)32-17-22(27(34)35)25(33)16-24(32)19-6-8-20(9-7-19)30-12-2-3-13-30/h6-11,15-18H,2-5,12-14H2,1H3,(H,34,35)/t18-/m1/s1.
What are the key properties of 1-[2-[(2R)-2-methylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid?
1-[2-[(2R)-2-methylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid has a molecular weight of 484.56 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2R)-2-methylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 166541053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).