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

C22H22ClN3O4 — CID 171611184

IUPAC6-chloro-3-[(1R)-1-(2-cyclopropyl-3,6-dimethyl-4-oxochromen-8-yl)ethoxy]-N'-hydroxypyridine-2-carboximidamide
SMILESCc1cc([C@@H](C)Oc2ccc(Cl)nc2/C(N)=N/O)c2oc(C3CC3)c(C)c(=O)c2c1
InChIInChI=1S/C22H22ClN3O4/c1-10-8-14(12(3)29-16-6-7-17(23)25-18(16)22(24)26-28)21-15(9-10)19(27)11(2)20(30-21)13-4-5-13/h6-9,12-13,28H,4-5H2,1-3H3,(H2,24,26)/t12-/m1/s1
InChIKeyWHNPNQKPTYLVAQ-GFCCVEGCSA-N
MW427.89 g/mol
LogP4.57
Rot. Bonds5

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

6-chloro-3-[(1R)-1-(2-cyclopropyl-3,6-dimethyl-4-oxochromen-8-yl)ethoxy]-N'-hydroxypyridine-2-carboximidamide (PubChem CID 171611184) has the molecular formula C22H22ClN3O4 and a molecular weight of 427.89 g/mol. Its IUPAC name is 6-chloro-3-[(1R)-1-(2-cyclopropyl-3,6-dimethyl-4-oxochromen-8-yl)ethoxy]-N'-hydroxypyridine-2-carboximidamide.

Molecular Properties

Compound Name6-chloro-3-[(1R)-1-(2-cyclopropyl-3,6-dimethyl-4-oxochromen-8-yl)ethoxy]-N'-hydroxypyridine-2-carboximidamide
PubChem CID171611184
Molecular FormulaC22H22ClN3O4
Molecular Weight427.89 g/mol
Exact Mass427.13
IUPAC Name6-chloro-3-[(1R)-1-(2-cyclopropyl-3,6-dimethyl-4-oxochromen-8-yl)ethoxy]-N'-hydroxypyridine-2-carboximidamide
SMILESCc1cc([C@@H](C)Oc2ccc(Cl)nc2/C(N)=N/O)c2oc(C3CC3)c(C)c(=O)c2c1
InChIInChI=1S/C22H22ClN3O4/c1-10-8-14(12(3)29-16-6-7-17(23)25-18(16)22(24)26-28)21-15(9-10)19(27)11(2)20(30-21)13-4-5-13/h6-9,12-13,28H,4-5H2,1-3H3,(H2,24,26)/t12-/m1/s1
InChIKeyWHNPNQKPTYLVAQ-GFCCVEGCSA-N
XLogP4.57
TPSA110.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyltriazol-4-yl)-4-oxochromen-8-yl]ethoxy]-N'-hydroxypyridine-2-carboximidamide
CID 171611128
6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazolo[5,4-b]pyridin-6-yl)-4-oxochromen-8-yl]ethoxy]-N'-hydroxypyridine-2-carboximidamide
CID 171549146
6-chloro-3-[[(1R)-1-(2-cyclopropyl-3,6-dimethyl-4-oxochromen-8-yl)ethyl]amino]-N-methylsulfanylpyridine-2-carboxamide
CID 169270813
6-chloro-3-[(1R)-1-[3,6-dimethyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethoxy]pyridine-2-carboxamide
CID 171549295
6-chloro-3-[[(1R)-1-(2-cyclopropyl-3,6-dimethyl-4-oxochromen-8-yl)ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide
CID 169270223
3-[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethoxy]-N'-hydroxypyridine-2-carboximidamide
CID 171611121
6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methylisoindol-5-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide
CID 171611169
tert-butyl 6-chloro-3-[[(1R)-1-(2-cyclobutyl-3,6-dimethyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate
CID 169268883
6-chloro-3-[(1R)-1-[3,6-dimethyl-2-[2-(oxetan-3-yl)indazol-5-yl]-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide
CID 171549435
6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyl-3-oxo-1,4-dihydroisoquinolin-6-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide
CID 171548960
6-chloro-3-[(1R)-1-[3,6-dimethyl-2-([1,3]oxazolo[5,4-b]pyridin-6-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide
CID 171611155
6-chloro-3-[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethoxy]pyridine-2-carboxylic acid
CID 171549075

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(1R)-1-(2-cyclopropyl-3,6-dimethyl-4-oxochromen-8-yl)ethoxy]-N'-hydroxypyridine-2-carboximidamide?
The IUPAC name of 6-chloro-3-[(1R)-1-(2-cyclopropyl-3,6-dimethyl-4-oxochromen-8-yl)ethoxy]-N'-hydroxypyridine-2-carboximidamide (CID 171611184) is 6-chloro-3-[(1R)-1-(2-cyclopropyl-3,6-dimethyl-4-oxochromen-8-yl)ethoxy]-N'-hydroxypyridine-2-carboximidamide.
What is the SMILES notation for 6-chloro-3-[(1R)-1-(2-cyclopropyl-3,6-dimethyl-4-oxochromen-8-yl)ethoxy]-N'-hydroxypyridine-2-carboximidamide?
The canonical SMILES for 6-chloro-3-[(1R)-1-(2-cyclopropyl-3,6-dimethyl-4-oxochromen-8-yl)ethoxy]-N'-hydroxypyridine-2-carboximidamide is Cc1cc([C@@H](C)Oc2ccc(Cl)nc2/C(N)=N/O)c2oc(C3CC3)c(C)c(=O)c2c1.
What is the InChIKey of 6-chloro-3-[(1R)-1-(2-cyclopropyl-3,6-dimethyl-4-oxochromen-8-yl)ethoxy]-N'-hydroxypyridine-2-carboximidamide?
The InChIKey is WHNPNQKPTYLVAQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H22ClN3O4/c1-10-8-14(12(3)29-16-6-7-17(23)25-18(16)22(24)26-28)21-15(9-10)19(27)11(2)20(30-21)13-4-5-13/h6-9,12-13,28H,4-5H2,1-3H3,(H2,24,26)/t12-/m1/s1.
What are the key properties of 6-chloro-3-[(1R)-1-(2-cyclopropyl-3,6-dimethyl-4-oxochromen-8-yl)ethoxy]-N'-hydroxypyridine-2-carboximidamide?
6-chloro-3-[(1R)-1-(2-cyclopropyl-3,6-dimethyl-4-oxochromen-8-yl)ethoxy]-N'-hydroxypyridine-2-carboximidamide has a molecular weight of 427.89 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(1R)-1-(2-cyclopropyl-3,6-dimethyl-4-oxochromen-8-yl)ethoxy]-N'-hydroxypyridine-2-carboximidamide is sourced from PubChem (CID 171611184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).