5-chloro-2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]-N'-hydroxybenzenecarboximidamide

C25H23ClN4O3 — CID 169268904

IUPAC5-chloro-2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]-N'-hydroxybenzenecarboximidamide
SMILESCc1cc([C@@H](C)Nc2ccc(Cl)cc2/C(N)=N/O)c2oc(-c3cccnc3)c(C)c(=O)c2c1
InChIInChI=1S/C25H23ClN4O3/c1-13-9-18(15(3)29-21-7-6-17(26)11-19(21)25(27)30-32)24-20(10-13)22(31)14(2)23(33-24)16-5-4-8-28-12-16/h4-12,15,29,32H,1-3H3,(H2,27,30)/t15-/m1/s1
InChIKeyXKOMFIDWNNGJOZ-OAHLLOKOSA-N
MW462.94 g/mol
LogP5.39
Rot. Bonds5

About 5-chloro-2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]-N'-hydroxybenzenecarboximidamide

5-chloro-2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]-N'-hydroxybenzenecarboximidamide (PubChem CID 169268904) has the molecular formula C25H23ClN4O3 and a molecular weight of 462.94 g/mol. Its IUPAC name is 5-chloro-2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name5-chloro-2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]-N'-hydroxybenzenecarboximidamide
PubChem CID169268904
Molecular FormulaC25H23ClN4O3
Molecular Weight462.94 g/mol
Exact Mass462.15
IUPAC Name5-chloro-2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]-N'-hydroxybenzenecarboximidamide
SMILESCc1cc([C@@H](C)Nc2ccc(Cl)cc2/C(N)=N/O)c2oc(-c3cccnc3)c(C)c(=O)c2c1
InChIInChI=1S/C25H23ClN4O3/c1-13-9-18(15(3)29-21-7-6-17(26)11-19(21)25(27)30-32)24-20(10-13)22(31)14(2)23(33-24)16-5-4-8-28-12-16/h4-12,15,29,32H,1-3H3,(H2,27,30)/t15-/m1/s1
InChIKeyXKOMFIDWNNGJOZ-OAHLLOKOSA-N
XLogP5.39
TPSA113.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.94
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2,3-difluoro-N'-hydroxybenzenecarboximidamide
CID 169269530
6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]pyridine-2-carboxamide
CID 169269389
8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one
CID 169270702
6-chloro-3-[[(1R)-1-[2-(5-fluoro-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxypyridine-2-carboximidamide
CID 169269724
5-chloro-2-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 174163935
8-[1-[2-(hydroxymethyl)anilino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one
CID 174209844
6-chloro-N'-hydroxy-3-[1-[6-methyl-3-(1,2-oxazol-4-yl)-4-oxo-2-pyridin-3-ylchromen-8-yl]ethylamino]pyridine-2-carboximidamide
CID 174209321
3,6-dimethyl-2-pyridin-3-yl-8-[1-[2-(1,2-thiazol-5-yl)anilino]ethyl]chromen-4-one
CID 169268922
6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethyl]amino]-2,3-difluoro-N'-hydroxybenzenecarboximidamide
CID 174166908
7-[1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethylamino]-2,3-dihydroisoindol-1-one
CID 169270016
3,6-dimethyl-8-[(1R)-1-[(7-methyl-1H-indol-6-yl)amino]ethyl]-2-pyridin-3-ylchromen-4-one
CID 169269768
6-chloro-3-[[(1R)-1-[2-(2,6-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxypyridine-2-carboximidamide
CID 174166882

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 5-chloro-2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]-N'-hydroxybenzenecarboximidamide (CID 169268904) is 5-chloro-2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 5-chloro-2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 5-chloro-2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]-N'-hydroxybenzenecarboximidamide is Cc1cc([C@@H](C)Nc2ccc(Cl)cc2/C(N)=N/O)c2oc(-c3cccnc3)c(C)c(=O)c2c1.
What is the InChIKey of 5-chloro-2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]-N'-hydroxybenzenecarboximidamide?
The InChIKey is XKOMFIDWNNGJOZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H23ClN4O3/c1-13-9-18(15(3)29-21-7-6-17(26)11-19(21)25(27)30-32)24-20(10-13)22(31)14(2)23(33-24)16-5-4-8-28-12-16/h4-12,15,29,32H,1-3H3,(H2,27,30)/t15-/m1/s1.
What are the key properties of 5-chloro-2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]-N'-hydroxybenzenecarboximidamide?
5-chloro-2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]-N'-hydroxybenzenecarboximidamide has a molecular weight of 462.94 g/mol, XLogP of 5.39, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 169268904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).