8-[1-[[2-(1-amino-2-methoxybut-1-enyl)-6-methyl-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one

C30H33N3O3 — CID 169270427

About 8-[1-[[2-(1-amino-2-methoxybut-1-enyl)-6-methyl-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one

8-[1-[[2-(1-amino-2-methoxybut-1-enyl)-6-methyl-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one (PubChem CID 169270427) has the molecular formula C30H33N3O3 and a molecular weight of 483.61 g/mol. Its IUPAC name is 8-[1-[[2-(1-amino-2-methoxybut-1-enyl)-6-methyl-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one.

Molecular Properties

• Compound Name: 8-[1-[[2-(1-amino-2-methoxybut-1-enyl)-6-methyl-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
• PubChem CID: 169270427
• Molecular Formula: C30H33N3O3
• Molecular Weight: 483.61 g/mol
• Exact Mass: 483.25
• IUPAC Name: 8-[1-[[2-(1-amino-2-methoxybut-1-enyl)-6-methyl-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
• SMILES: CCC(OC)=C(N)c1nc(C)ccc1NC(C)c1cc(C)cc2c(=O)c(C)c(-c3ccccc3)oc12
• InChI: InChI=1S/C30H33N3O3/c1-7-25(35-6)26(31)27-24(14-13-18(3)32-27)33-20(5)22-15-17(2)16-23-28(34)19(4)29(36-30(22)23)21-11-9-8-10-12-21/h8-16,20,33H,7,31H2,1-6H3
• InChIKey: PKPGIBSXEYZBMJ-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 90.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.61
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[1-[[2-(1-amino-2-methoxybut-1-enyl)-6-methyl-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one?

The IUPAC name of 8-[1-[[2-(1-amino-2-methoxybut-1-enyl)-6-methyl-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one (CID 169270427) is 8-[1-[[2-(1-amino-2-methoxybut-1-enyl)-6-methyl-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one.

What is the SMILES notation for 8-[1-[[2-(1-amino-2-methoxybut-1-enyl)-6-methyl-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one?

The canonical SMILES for 8-[1-[[2-(1-amino-2-methoxybut-1-enyl)-6-methyl-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one is CCC(OC)=C(N)c1nc(C)ccc1NC(C)c1cc(C)cc2c(=O)c(C)c(-c3ccccc3)oc12.

What is the InChIKey of 8-[1-[[2-(1-amino-2-methoxybut-1-enyl)-6-methyl-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one?

The InChIKey is PKPGIBSXEYZBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O3/c1-7-25(35-6)26(31)27-24(14-13-18(3)32-27)33-20(5)22-15-17(2)16-23-28(34)19(4)29(36-30(22)23)21-11-9-8-10-12-21/h8-16,20,33H,7,31H2,1-6H3.

What are the key properties of 8-[1-[[2-(1-amino-2-methoxybut-1-enyl)-6-methyl-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one?

8-[1-[[2-(1-amino-2-methoxybut-1-enyl)-6-methyl-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one has a molecular weight of 483.61 g/mol, XLogP of 6.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[1-[[2-(1-amino-2-methoxybut-1-enyl)-6-methyl-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one is sourced from PubChem (CID 169270427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).