4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)-8-methylquinazolin-4-yl]-1,4-oxazepan-3-one

C32H34N4O4 — CID 166162551

About 4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)-8-methylquinazolin-4-yl]-1,4-oxazepan-3-one

4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)-8-methylquinazolin-4-yl]-1,4-oxazepan-3-one (PubChem CID 166162551) has the molecular formula C32H34N4O4 and a molecular weight of 538.65 g/mol. Its IUPAC name is 4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)-8-methylquinazolin-4-yl]-1,4-oxazepan-3-one.

Molecular Properties

• Compound Name: 4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)-8-methylquinazolin-4-yl]-1,4-oxazepan-3-one
• PubChem CID: 166162551
• Molecular Formula: C32H34N4O4
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.26
• IUPAC Name: 4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)-8-methylquinazolin-4-yl]-1,4-oxazepan-3-one
• SMILES: Cc1c(-c2cc(O)cc3ccccc23)ccc2c(N3CCCOCC3=O)nc(OCC34CCCN3CCC4)nc12
• InChI: InChI=1S/C32H34N4O4/c1-21-24(27-18-23(37)17-22-7-2-3-8-25(22)27)9-10-26-29(21)33-31(34-30(26)36-15-6-16-39-19-28(36)38)40-20-32-11-4-13-35(32)14-5-12-32/h2-3,7-10,17-18,37H,4-6,11-16,19-20H2,1H3
• InChIKey: PSVDACXGPXQECP-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 88.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)-8-methylquinazolin-4-yl]-1,4-oxazepan-3-one?

The IUPAC name of 4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)-8-methylquinazolin-4-yl]-1,4-oxazepan-3-one (CID 166162551) is 4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)-8-methylquinazolin-4-yl]-1,4-oxazepan-3-one.

What is the SMILES notation for 4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)-8-methylquinazolin-4-yl]-1,4-oxazepan-3-one?

The canonical SMILES for 4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)-8-methylquinazolin-4-yl]-1,4-oxazepan-3-one is Cc1c(-c2cc(O)cc3ccccc23)ccc2c(N3CCCOCC3=O)nc(OCC34CCCN3CCC4)nc12.

What is the InChIKey of 4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)-8-methylquinazolin-4-yl]-1,4-oxazepan-3-one?

The InChIKey is PSVDACXGPXQECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O4/c1-21-24(27-18-23(37)17-22-7-2-3-8-25(22)27)9-10-26-29(21)33-31(34-30(26)36-15-6-16-39-19-28(36)38)40-20-32-11-4-13-35(32)14-5-12-32/h2-3,7-10,17-18,37H,4-6,11-16,19-20H2,1H3.

What are the key properties of 4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)-8-methylquinazolin-4-yl]-1,4-oxazepan-3-one?

4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)-8-methylquinazolin-4-yl]-1,4-oxazepan-3-one has a molecular weight of 538.65 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)-8-methylquinazolin-4-yl]-1,4-oxazepan-3-one is sourced from PubChem (CID 166162551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).