1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-1,3-benzoxazol-6-yl]-6-(3-cyano-4-pyrrolidin-1-ylphenyl)-4-oxopyridine-3-carboxylic acid

C29H25N5O4 — CID 166541068

IUPAC1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-1,3-benzoxazol-6-yl]-6-(3-cyano-4-pyrrolidin-1-ylphenyl)-4-oxopyridine-3-carboxylic acid
SMILESN#Cc1cc(-c2cc(=O)c(C(=O)O)cn2-c2ccc3nc(N4CC5CC5C4)oc3c2)ccc1N1CCCC1
InChIInChI=1S/C29H25N5O4/c30-13-18-9-17(3-6-24(18)32-7-1-2-8-32)25-12-26(35)22(28(36)37)16-34(25)21-4-5-23-27(11-21)38-29(31-23)33-14-19-10-20(19)15-33/h3-6,9,11-12,16,19-20H,1-2,7-8,10,14-15H2,(H,36,37)
InChIKeyVPZDLJLNUTYJML-UHFFFAOYSA-N
MW507.55 g/mol
LogP4.27
Rot. Bonds5

About 1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-1,3-benzoxazol-6-yl]-6-(3-cyano-4-pyrrolidin-1-ylphenyl)-4-oxopyridine-3-carboxylic acid

1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-1,3-benzoxazol-6-yl]-6-(3-cyano-4-pyrrolidin-1-ylphenyl)-4-oxopyridine-3-carboxylic acid (PubChem CID 166541068) has the molecular formula C29H25N5O4 and a molecular weight of 507.55 g/mol. Its IUPAC name is 1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-1,3-benzoxazol-6-yl]-6-(3-cyano-4-pyrrolidin-1-ylphenyl)-4-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-1,3-benzoxazol-6-yl]-6-(3-cyano-4-pyrrolidin-1-ylphenyl)-4-oxopyridine-3-carboxylic acid
PubChem CID166541068
Molecular FormulaC29H25N5O4
Molecular Weight507.55 g/mol
Exact Mass507.19
IUPAC Name1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-1,3-benzoxazol-6-yl]-6-(3-cyano-4-pyrrolidin-1-ylphenyl)-4-oxopyridine-3-carboxylic acid
SMILESN#Cc1cc(-c2cc(=O)c(C(=O)O)cn2-c2ccc3nc(N4CC5CC5C4)oc3c2)ccc1N1CCCC1
InChIInChI=1S/C29H25N5O4/c30-13-18-9-17(3-6-24(18)32-7-1-2-8-32)25-12-26(35)22(28(36)37)16-34(25)21-4-5-23-27(11-21)38-29(31-23)33-14-19-10-20(19)15-33/h3-6,9,11-12,16,19-20H,1-2,7-8,10,14-15H2,(H,36,37)
InChIKeyVPZDLJLNUTYJML-UHFFFAOYSA-N
XLogP4.27
TPSA115.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-1,3-benzoxazol-6-yl]-6-(3-cyano-4-pyrrolidin-1-ylphenyl)-4-oxopyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-1,3-benzoxazol-6-yl]-6-(3-cyano-4-pyrrolidin-1-ylphenyl)-4-oxopyridine-3-carboxylic acid?
The IUPAC name of 1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-1,3-benzoxazol-6-yl]-6-(3-cyano-4-pyrrolidin-1-ylphenyl)-4-oxopyridine-3-carboxylic acid (CID 166541068) is 1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-1,3-benzoxazol-6-yl]-6-(3-cyano-4-pyrrolidin-1-ylphenyl)-4-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-1,3-benzoxazol-6-yl]-6-(3-cyano-4-pyrrolidin-1-ylphenyl)-4-oxopyridine-3-carboxylic acid?
The canonical SMILES for 1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-1,3-benzoxazol-6-yl]-6-(3-cyano-4-pyrrolidin-1-ylphenyl)-4-oxopyridine-3-carboxylic acid is N#Cc1cc(-c2cc(=O)c(C(=O)O)cn2-c2ccc3nc(N4CC5CC5C4)oc3c2)ccc1N1CCCC1.
What is the InChIKey of 1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-1,3-benzoxazol-6-yl]-6-(3-cyano-4-pyrrolidin-1-ylphenyl)-4-oxopyridine-3-carboxylic acid?
The InChIKey is VPZDLJLNUTYJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O4/c30-13-18-9-17(3-6-24(18)32-7-1-2-8-32)25-12-26(35)22(28(36)37)16-34(25)21-4-5-23-27(11-21)38-29(31-23)33-14-19-10-20(19)15-33/h3-6,9,11-12,16,19-20H,1-2,7-8,10,14-15H2,(H,36,37).
What are the key properties of 1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-1,3-benzoxazol-6-yl]-6-(3-cyano-4-pyrrolidin-1-ylphenyl)-4-oxopyridine-3-carboxylic acid?
1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-1,3-benzoxazol-6-yl]-6-(3-cyano-4-pyrrolidin-1-ylphenyl)-4-oxopyridine-3-carboxylic acid has a molecular weight of 507.55 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-1,3-benzoxazol-6-yl]-6-(3-cyano-4-pyrrolidin-1-ylphenyl)-4-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 166541068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).