6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyltriazol-4-yl)-4-oxochromen-8-yl]ethoxy]-N'-hydroxypyridine-2-carboximidamide

C22H21ClN6O4 — CID 171611128

IUPAC6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyltriazol-4-yl)-4-oxochromen-8-yl]ethoxy]-N'-hydroxypyridine-2-carboximidamide
SMILESCc1cc([C@@H](C)Oc2ccc(Cl)nc2/C(N)=N/O)c2oc(-c3cnn(C)n3)c(C)c(=O)c2c1
InChIInChI=1S/C22H21ClN6O4/c1-10-7-13(12(3)32-16-5-6-17(23)26-18(16)22(24)28-31)21-14(8-10)19(30)11(2)20(33-21)15-9-25-29(4)27-15/h5-9,12,31H,1-4H3,(H2,24,28)/t12-/m1/s1
InChIKeyJFLBNRPCCRAHSW-GFCCVEGCSA-N
MW468.90 g/mol
LogP3.49
Rot. Bonds5

About 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyltriazol-4-yl)-4-oxochromen-8-yl]ethoxy]-N'-hydroxypyridine-2-carboximidamide

6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyltriazol-4-yl)-4-oxochromen-8-yl]ethoxy]-N'-hydroxypyridine-2-carboximidamide (PubChem CID 171611128) has the molecular formula C22H21ClN6O4 and a molecular weight of 468.90 g/mol. Its IUPAC name is 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyltriazol-4-yl)-4-oxochromen-8-yl]ethoxy]-N'-hydroxypyridine-2-carboximidamide.

Molecular Properties

Compound Name6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyltriazol-4-yl)-4-oxochromen-8-yl]ethoxy]-N'-hydroxypyridine-2-carboximidamide
PubChem CID171611128
Molecular FormulaC22H21ClN6O4
Molecular Weight468.90 g/mol
Exact Mass468.13
IUPAC Name6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyltriazol-4-yl)-4-oxochromen-8-yl]ethoxy]-N'-hydroxypyridine-2-carboximidamide
SMILESCc1cc([C@@H](C)Oc2ccc(Cl)nc2/C(N)=N/O)c2oc(-c3cnn(C)n3)c(C)c(=O)c2c1
InChIInChI=1S/C22H21ClN6O4/c1-10-7-13(12(3)32-16-5-6-17(23)26-18(16)22(24)28-31)21-14(8-10)19(30)11(2)20(33-21)15-9-25-29(4)27-15/h5-9,12,31H,1-4H3,(H2,24,28)/t12-/m1/s1
InChIKeyJFLBNRPCCRAHSW-GFCCVEGCSA-N
XLogP3.49
TPSA141.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.90
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyltriazol-4-yl)-4-oxochromen-8-yl]ethoxy]-N'-hydroxypyridine-2-carboximidamide?
The IUPAC name of 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyltriazol-4-yl)-4-oxochromen-8-yl]ethoxy]-N'-hydroxypyridine-2-carboximidamide (CID 171611128) is 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyltriazol-4-yl)-4-oxochromen-8-yl]ethoxy]-N'-hydroxypyridine-2-carboximidamide.
What is the SMILES notation for 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyltriazol-4-yl)-4-oxochromen-8-yl]ethoxy]-N'-hydroxypyridine-2-carboximidamide?
The canonical SMILES for 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyltriazol-4-yl)-4-oxochromen-8-yl]ethoxy]-N'-hydroxypyridine-2-carboximidamide is Cc1cc([C@@H](C)Oc2ccc(Cl)nc2/C(N)=N/O)c2oc(-c3cnn(C)n3)c(C)c(=O)c2c1.
What is the InChIKey of 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyltriazol-4-yl)-4-oxochromen-8-yl]ethoxy]-N'-hydroxypyridine-2-carboximidamide?
The InChIKey is JFLBNRPCCRAHSW-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H21ClN6O4/c1-10-7-13(12(3)32-16-5-6-17(23)26-18(16)22(24)28-31)21-14(8-10)19(30)11(2)20(33-21)15-9-25-29(4)27-15/h5-9,12,31H,1-4H3,(H2,24,28)/t12-/m1/s1.
What are the key properties of 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyltriazol-4-yl)-4-oxochromen-8-yl]ethoxy]-N'-hydroxypyridine-2-carboximidamide?
6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyltriazol-4-yl)-4-oxochromen-8-yl]ethoxy]-N'-hydroxypyridine-2-carboximidamide has a molecular weight of 468.90 g/mol, XLogP of 3.49, 5 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-[3,6-dimethyl-2-(2-methyltriazol-4-yl)-4-oxochromen-8-yl]ethoxy]-N'-hydroxypyridine-2-carboximidamide is sourced from PubChem (CID 171611128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).