6-chloro-3-[[(1R)-1-[3,7-dimethyl-2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid

C26H25ClN6O4 — CID 176864615

IUPAC6-chloro-3-[[(1R)-1-[3,7-dimethyl-2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid
SMILESCc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(C34CC(c5noc(C)n5)(C3)C4)c(C)c(=O)n2c1
InChIInChI=1S/C26H25ClN6O4/c1-12-7-16(14(3)28-17-5-6-18(27)30-19(17)23(35)36)21-31-20(13(2)22(34)33(21)8-12)25-9-26(10-25,11-25)24-29-15(4)37-32-24/h5-8,14,28H,9-11H2,1-4H3,(H,35,36)/t14-,25?,26?/m1/s1
InChIKeyHNXJNQZVRCVYSY-ISCVUVSLSA-N
MW520.98 g/mol
LogP4.30
Rot. Bonds6

About 6-chloro-3-[[(1R)-1-[3,7-dimethyl-2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid

6-chloro-3-[[(1R)-1-[3,7-dimethyl-2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 176864615) has the molecular formula C26H25ClN6O4 and a molecular weight of 520.98 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[3,7-dimethyl-2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-3-[[(1R)-1-[3,7-dimethyl-2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid
PubChem CID176864615
Molecular FormulaC26H25ClN6O4
Molecular Weight520.98 g/mol
Exact Mass520.16
IUPAC Name6-chloro-3-[[(1R)-1-[3,7-dimethyl-2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid
SMILESCc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(C34CC(c5noc(C)n5)(C3)C4)c(C)c(=O)n2c1
InChIInChI=1S/C26H25ClN6O4/c1-12-7-16(14(3)28-17-5-6-18(27)30-19(17)23(35)36)21-31-20(13(2)22(34)33(21)8-12)25-9-26(10-25,11-25)24-29-15(4)37-32-24/h5-8,14,28H,9-11H2,1-4H3,(H,35,36)/t14-,25?,26?/m1/s1
InChIKeyHNXJNQZVRCVYSY-ISCVUVSLSA-N
XLogP4.30
TPSA135.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.98
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 6-chloro-3-[[(1R)-1-[3,7-dimethyl-2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[(1R)-1-[3,7-dimethyl-2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 6-chloro-3-[[(1R)-1-[3,7-dimethyl-2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 176864615) is 6-chloro-3-[[(1R)-1-[3,7-dimethyl-2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-chloro-3-[[(1R)-1-[3,7-dimethyl-2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-chloro-3-[[(1R)-1-[3,7-dimethyl-2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(C34CC(c5noc(C)n5)(C3)C4)c(C)c(=O)n2c1.
What is the InChIKey of 6-chloro-3-[[(1R)-1-[3,7-dimethyl-2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid?
The InChIKey is HNXJNQZVRCVYSY-ISCVUVSLSA-N. The full InChI is InChI=1S/C26H25ClN6O4/c1-12-7-16(14(3)28-17-5-6-18(27)30-19(17)23(35)36)21-31-20(13(2)22(34)33(21)8-12)25-9-26(10-25,11-25)24-29-15(4)37-32-24/h5-8,14,28H,9-11H2,1-4H3,(H,35,36)/t14-,25?,26?/m1/s1.
What are the key properties of 6-chloro-3-[[(1R)-1-[3,7-dimethyl-2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid?
6-chloro-3-[[(1R)-1-[3,7-dimethyl-2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 520.98 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[[(1R)-1-[3,7-dimethyl-2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 176864615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).