6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylindazol-5-yl)-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxypyridine-2-carboximidamide

C27H25ClN6O3 — CID 170671077

About 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylindazol-5-yl)-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxypyridine-2-carboximidamide

6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylindazol-5-yl)-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxypyridine-2-carboximidamide (PubChem CID 170671077) has the molecular formula C27H25ClN6O3 and a molecular weight of 516.99 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylindazol-5-yl)-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxypyridine-2-carboximidamide.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylindazol-5-yl)-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxypyridine-2-carboximidamide
• PubChem CID: 170671077
• Molecular Formula: C27H25ClN6O3
• Molecular Weight: 516.99 g/mol
• Exact Mass: 516.17
• IUPAC Name: 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylindazol-5-yl)-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxypyridine-2-carboximidamide
• SMILES: Cc1cc([C@@H](C)Nc2ccc(Cl)nc2/C(N)=N/O)c2oc(-c3ccc4c(cnn4C)c3)c(C)c(=O)c2c1
• InChI: InChI=1S/C27H25ClN6O3/c1-13-9-18(15(3)31-20-6-8-22(28)32-23(20)27(29)33-36)26-19(10-13)24(35)14(2)25(37-26)16-5-7-21-17(11-16)12-30-34(21)4/h5-12,15,31,36H,1-4H3,(H2,29,33)/t15-/m1/s1
• InChIKey: KKMRYIGARLJVHL-OAHLLOKOSA-N
• XLogP: 5.28
• TPSA: 131.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.99
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylindazol-5-yl)-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxypyridine-2-carboximidamide?

The IUPAC name of 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylindazol-5-yl)-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxypyridine-2-carboximidamide (CID 170671077) is 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylindazol-5-yl)-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxypyridine-2-carboximidamide.

What is the SMILES notation for 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylindazol-5-yl)-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxypyridine-2-carboximidamide?

The canonical SMILES for 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylindazol-5-yl)-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxypyridine-2-carboximidamide is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2/C(N)=N/O)c2oc(-c3ccc4c(cnn4C)c3)c(C)c(=O)c2c1.

What is the InChIKey of 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylindazol-5-yl)-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxypyridine-2-carboximidamide?

The InChIKey is KKMRYIGARLJVHL-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H25ClN6O3/c1-13-9-18(15(3)31-20-6-8-22(28)32-23(20)27(29)33-36)26-19(10-13)24(35)14(2)25(37-26)16-5-7-21-17(11-16)12-30-34(21)4/h5-12,15,31,36H,1-4H3,(H2,29,33)/t15-/m1/s1.

What are the key properties of 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylindazol-5-yl)-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxypyridine-2-carboximidamide?

6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylindazol-5-yl)-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxypyridine-2-carboximidamide has a molecular weight of 516.99 g/mol, XLogP of 5.28, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylindazol-5-yl)-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxypyridine-2-carboximidamide is sourced from PubChem (CID 170671077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).