3-[1-[2-[(E)-1-amino-3-(2-hydroxy-2-methylpropyl)iminoprop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-N'-hydroxypyridine-2-carboximidamide

C26H31ClN6O4 — CID 169270491

About 3-[1-[2-[(E)-1-amino-3-(2-hydroxy-2-methylpropyl)iminoprop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-N'-hydroxypyridine-2-carboximidamide

3-[1-[2-[(E)-1-amino-3-(2-hydroxy-2-methylpropyl)iminoprop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-N'-hydroxypyridine-2-carboximidamide (PubChem CID 169270491) has the molecular formula C26H31ClN6O4 and a molecular weight of 527.03 g/mol. Its IUPAC name is 3-[1-[2-[(E)-1-amino-3-(2-hydroxy-2-methylpropyl)iminoprop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-N'-hydroxypyridine-2-carboximidamide.

Molecular Properties

• Compound Name: 3-[1-[2-[(E)-1-amino-3-(2-hydroxy-2-methylpropyl)iminoprop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-N'-hydroxypyridine-2-carboximidamide
• PubChem CID: 169270491
• Molecular Formula: C26H31ClN6O4
• Molecular Weight: 527.03 g/mol
• Exact Mass: 526.21
• IUPAC Name: 3-[1-[2-[(E)-1-amino-3-(2-hydroxy-2-methylpropyl)iminoprop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-N'-hydroxypyridine-2-carboximidamide
• SMILES: Cc1cc(C(C)Nc2ccc(Cl)nc2/C(N)=N/O)c2oc(C(/C=N/CC(C)(C)O)=C/N)c(C)c(=O)c2c1
• InChI: InChI=1S/C26H31ClN6O4/c1-13-8-17(15(3)31-19-6-7-20(27)32-21(19)25(29)33-36)24-18(9-13)22(34)14(2)23(37-24)16(10-28)11-30-12-26(4,5)35/h6-11,15,31,35-36H,12,28H2,1-5H3,(H2,29,33)/b16-10+,30-11+
• InChIKey: CKUJKNJRIGUHKR-ATCGKWFMSA-N
• XLogP: 3.87
• TPSA: 172.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.03
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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 3-[1-[2-[(E)-1-amino-3-(2-hydroxy-2-methylpropyl)iminoprop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-N'-hydroxypyridine-2-carboximidamide?

The IUPAC name of 3-[1-[2-[(E)-1-amino-3-(2-hydroxy-2-methylpropyl)iminoprop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-N'-hydroxypyridine-2-carboximidamide (CID 169270491) is 3-[1-[2-[(E)-1-amino-3-(2-hydroxy-2-methylpropyl)iminoprop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-N'-hydroxypyridine-2-carboximidamide.

What is the SMILES notation for 3-[1-[2-[(E)-1-amino-3-(2-hydroxy-2-methylpropyl)iminoprop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-N'-hydroxypyridine-2-carboximidamide?

The canonical SMILES for 3-[1-[2-[(E)-1-amino-3-(2-hydroxy-2-methylpropyl)iminoprop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-N'-hydroxypyridine-2-carboximidamide is Cc1cc(C(C)Nc2ccc(Cl)nc2/C(N)=N/O)c2oc(C(/C=N/CC(C)(C)O)=C/N)c(C)c(=O)c2c1.

What is the InChIKey of 3-[1-[2-[(E)-1-amino-3-(2-hydroxy-2-methylpropyl)iminoprop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-N'-hydroxypyridine-2-carboximidamide?

The InChIKey is CKUJKNJRIGUHKR-ATCGKWFMSA-N. The full InChI is InChI=1S/C26H31ClN6O4/c1-13-8-17(15(3)31-19-6-7-20(27)32-21(19)25(29)33-36)24-18(9-13)22(34)14(2)23(37-24)16(10-28)11-30-12-26(4,5)35/h6-11,15,31,35-36H,12,28H2,1-5H3,(H2,29,33)/b16-10+,30-11+.

What are the key properties of 3-[1-[2-[(E)-1-amino-3-(2-hydroxy-2-methylpropyl)iminoprop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-N'-hydroxypyridine-2-carboximidamide?

3-[1-[2-[(E)-1-amino-3-(2-hydroxy-2-methylpropyl)iminoprop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-N'-hydroxypyridine-2-carboximidamide has a molecular weight of 527.03 g/mol, XLogP of 3.87, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-[(E)-1-amino-3-(2-hydroxy-2-methylpropyl)iminoprop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-N'-hydroxypyridine-2-carboximidamide is sourced from PubChem (CID 169270491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).