6-[7-[(5-cyclopent-2-en-1-yl-3-pyridinyl)methylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one

C33H32N4O3 — CID 121467604

About 6-[7-[(5-cyclopent-2-en-1-yl-3-pyridinyl)methylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one

6-[7-[(5-cyclopent-2-en-1-yl-3-pyridinyl)methylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one (PubChem CID 121467604) has the molecular formula C33H32N4O3 and a molecular weight of 532.64 g/mol. Its IUPAC name is 6-[7-[(5-cyclopent-2-en-1-yl-3-pyridinyl)methylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 6-[7-[(5-cyclopent-2-en-1-yl-3-pyridinyl)methylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one
• PubChem CID: 121467604
• Molecular Formula: C33H32N4O3
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.25
• IUPAC Name: 6-[7-[(5-cyclopent-2-en-1-yl-3-pyridinyl)methylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one
• SMILES: O=c1cc(N2CCOCC2)cc(-c2cccc3c2Oc2ccc(NCc4cncc(C5C=CCC5)c4)cc2C3)[nH]1
• InChI: InChI=1S/C33H32N4O3/c38-32-18-28(37-10-12-39-13-11-37)17-30(36-32)29-7-3-6-24-15-25-16-27(8-9-31(25)40-33(24)29)35-20-22-14-26(21-34-19-22)23-4-1-2-5-23/h1,3-4,6-9,14,16-19,21,23,35H,2,5,10-13,15,20H2,(H,36,38)
• InChIKey: XKOOVXUXPVYGBJ-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 79.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[7-[(5-cyclopent-2-en-1-yl-3-pyridinyl)methylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one?

The IUPAC name of 6-[7-[(5-cyclopent-2-en-1-yl-3-pyridinyl)methylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one (CID 121467604) is 6-[7-[(5-cyclopent-2-en-1-yl-3-pyridinyl)methylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one.

What is the SMILES notation for 6-[7-[(5-cyclopent-2-en-1-yl-3-pyridinyl)methylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one?

The canonical SMILES for 6-[7-[(5-cyclopent-2-en-1-yl-3-pyridinyl)methylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one is O=c1cc(N2CCOCC2)cc(-c2cccc3c2Oc2ccc(NCc4cncc(C5C=CCC5)c4)cc2C3)[nH]1.

What is the InChIKey of 6-[7-[(5-cyclopent-2-en-1-yl-3-pyridinyl)methylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one?

The InChIKey is XKOOVXUXPVYGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O3/c38-32-18-28(37-10-12-39-13-11-37)17-30(36-32)29-7-3-6-24-15-25-16-27(8-9-31(25)40-33(24)29)35-20-22-14-26(21-34-19-22)23-4-1-2-5-23/h1,3-4,6-9,14,16-19,21,23,35H,2,5,10-13,15,20H2,(H,36,38).

What are the key properties of 6-[7-[(5-cyclopent-2-en-1-yl-3-pyridinyl)methylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one?

6-[7-[(5-cyclopent-2-en-1-yl-3-pyridinyl)methylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one has a molecular weight of 532.64 g/mol, XLogP of 6.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[7-[(5-cyclopent-2-en-1-yl-3-pyridinyl)methylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one is sourced from PubChem (CID 121467604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).