1-[3-tert-butyl-4-methoxy-5-[(2-methoxy-3-pyridinyl)methylamino]phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone

C32H39FN4O5 — CID 69460429

About 1-[3-tert-butyl-4-methoxy-5-[(2-methoxy-3-pyridinyl)methylamino]phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone

1-[3-tert-butyl-4-methoxy-5-[(2-methoxy-3-pyridinyl)methylamino]phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone (PubChem CID 69460429) has the molecular formula C32H39FN4O5 and a molecular weight of 578.69 g/mol. Its IUPAC name is 1-[3-tert-butyl-4-methoxy-5-[(2-methoxy-3-pyridinyl)methylamino]phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-4-methoxy-5-[(2-methoxy-3-pyridinyl)methylamino]phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone
• PubChem CID: 69460429
• Molecular Formula: C32H39FN4O5
• Molecular Weight: 578.69 g/mol
• Exact Mass: 578.29
• IUPAC Name: 1-[3-tert-butyl-4-methoxy-5-[(2-methoxy-3-pyridinyl)methylamino]phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone
• SMILES: [H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(NCc2cccnc2OC)c(OC)c(C(C)(C)C)c1
• InChI: InChI=1S/C32H39FN4O5/c1-8-41-25-15-21-17-37(30(34)26(21)27(33)29(25)42-9-2)18-24(38)20-13-22(32(3,4)5)28(39-6)23(14-20)36-16-19-11-10-12-35-31(19)40-7/h10-15,34,36H,8-9,16-18H2,1-7H3/b34-30-
• InChIKey: MHIFPAMLTGJYNI-BVNFUTIRSA-N
• XLogP: 5.97
• TPSA: 106.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.69
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-4-methoxy-5-[(2-methoxy-3-pyridinyl)methylamino]phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone?

The IUPAC name of 1-[3-tert-butyl-4-methoxy-5-[(2-methoxy-3-pyridinyl)methylamino]phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone (CID 69460429) is 1-[3-tert-butyl-4-methoxy-5-[(2-methoxy-3-pyridinyl)methylamino]phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone.

What is the SMILES notation for 1-[3-tert-butyl-4-methoxy-5-[(2-methoxy-3-pyridinyl)methylamino]phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone?

The canonical SMILES for 1-[3-tert-butyl-4-methoxy-5-[(2-methoxy-3-pyridinyl)methylamino]phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone is [H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(NCc2cccnc2OC)c(OC)c(C(C)(C)C)c1.

What is the InChIKey of 1-[3-tert-butyl-4-methoxy-5-[(2-methoxy-3-pyridinyl)methylamino]phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone?

The InChIKey is MHIFPAMLTGJYNI-BVNFUTIRSA-N. The full InChI is InChI=1S/C32H39FN4O5/c1-8-41-25-15-21-17-37(30(34)26(21)27(33)29(25)42-9-2)18-24(38)20-13-22(32(3,4)5)28(39-6)23(14-20)36-16-19-11-10-12-35-31(19)40-7/h10-15,34,36H,8-9,16-18H2,1-7H3/b34-30-.

What are the key properties of 1-[3-tert-butyl-4-methoxy-5-[(2-methoxy-3-pyridinyl)methylamino]phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone?

1-[3-tert-butyl-4-methoxy-5-[(2-methoxy-3-pyridinyl)methylamino]phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone has a molecular weight of 578.69 g/mol, XLogP of 5.97, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-4-methoxy-5-[(2-methoxy-3-pyridinyl)methylamino]phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone is sourced from PubChem (CID 69460429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).