4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-7-yl]naphthalen-2-ol

C31H34N4O4S — CID 166162612

About 4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-7-yl]naphthalen-2-ol

4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-7-yl]naphthalen-2-ol (PubChem CID 166162612) has the molecular formula C31H34N4O4S and a molecular weight of 558.70 g/mol. Its IUPAC name is 4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-7-yl]naphthalen-2-ol
• PubChem CID: 166162612
• Molecular Formula: C31H34N4O4S
• Molecular Weight: 558.70 g/mol
• Exact Mass: 558.23
• IUPAC Name: 4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-7-yl]naphthalen-2-ol
• SMILES: Cc1c(-c2cc(O)cc3ccccc23)ccc2c(N3CCS(=O)(=O)CC3)nc(OCC34CCCN3CCC4)nc12
• InChI: InChI=1S/C31H34N4O4S/c1-21-24(27-19-23(36)18-22-6-2-3-7-25(22)27)8-9-26-28(21)32-30(33-29(26)34-14-16-40(37,38)17-15-34)39-20-31-10-4-12-35(31)13-5-11-31/h2-3,6-9,18-19,36H,4-5,10-17,20H2,1H3
• InChIKey: UPYWICMJVOZARD-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 95.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.70
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-7-yl]naphthalen-2-ol?

The IUPAC name of 4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-7-yl]naphthalen-2-ol (CID 166162612) is 4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-7-yl]naphthalen-2-ol?

The canonical SMILES for 4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-7-yl]naphthalen-2-ol is Cc1c(-c2cc(O)cc3ccccc23)ccc2c(N3CCS(=O)(=O)CC3)nc(OCC34CCCN3CCC4)nc12.

What is the InChIKey of 4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-7-yl]naphthalen-2-ol?

The InChIKey is UPYWICMJVOZARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O4S/c1-21-24(27-19-23(36)18-22-6-2-3-7-25(22)27)8-9-26-28(21)32-30(33-29(26)34-14-16-40(37,38)17-15-34)39-20-31-10-4-12-35(31)13-5-11-31/h2-3,6-9,18-19,36H,4-5,10-17,20H2,1H3.

What are the key properties of 4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-7-yl]naphthalen-2-ol?

4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-7-yl]naphthalen-2-ol has a molecular weight of 558.70 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 166162612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).