7-(8-chloro-3-hydroxynaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[3,4-d]pyrimidin-6-one

C31H33ClN6O3 — CID 170362425

About 7-(8-chloro-3-hydroxynaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[3,4-d]pyrimidin-6-one

7-(8-chloro-3-hydroxynaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[3,4-d]pyrimidin-6-one (PubChem CID 170362425) has the molecular formula C31H33ClN6O3 and a molecular weight of 573.10 g/mol. Its IUPAC name is 7-(8-chloro-3-hydroxynaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[3,4-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 7-(8-chloro-3-hydroxynaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[3,4-d]pyrimidin-6-one
• PubChem CID: 170362425
• Molecular Formula: C31H33ClN6O3
• Molecular Weight: 573.10 g/mol
• Exact Mass: 572.23
• IUPAC Name: 7-(8-chloro-3-hydroxynaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[3,4-d]pyrimidin-6-one
• SMILES: O=c1cc2c(N3CC4CCC(C3)N4)nc(OCC34CCCN3CCC4)nc2cn1-c1cc(O)cc2cccc(Cl)c12
• InChI: InChI=1S/C31H33ClN6O3/c32-24-5-1-4-19-12-22(39)13-26(28(19)24)38-17-25-23(14-27(38)40)29(36-15-20-6-7-21(16-36)33-20)35-30(34-25)41-18-31-8-2-10-37(31)11-3-9-31/h1,4-5,12-14,17,20-21,33,39H,2-3,6-11,15-16,18H2
• InChIKey: JUNQALMOJFACEW-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 95.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.10
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-(8-chloro-3-hydroxynaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[3,4-d]pyrimidin-6-one?

The IUPAC name of 7-(8-chloro-3-hydroxynaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[3,4-d]pyrimidin-6-one (CID 170362425) is 7-(8-chloro-3-hydroxynaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[3,4-d]pyrimidin-6-one.

What is the SMILES notation for 7-(8-chloro-3-hydroxynaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[3,4-d]pyrimidin-6-one?

The canonical SMILES for 7-(8-chloro-3-hydroxynaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[3,4-d]pyrimidin-6-one is O=c1cc2c(N3CC4CCC(C3)N4)nc(OCC34CCCN3CCC4)nc2cn1-c1cc(O)cc2cccc(Cl)c12.

What is the InChIKey of 7-(8-chloro-3-hydroxynaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[3,4-d]pyrimidin-6-one?

The InChIKey is JUNQALMOJFACEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN6O3/c32-24-5-1-4-19-12-22(39)13-26(28(19)24)38-17-25-23(14-27(38)40)29(36-15-20-6-7-21(16-36)33-20)35-30(34-25)41-18-31-8-2-10-37(31)11-3-9-31/h1,4-5,12-14,17,20-21,33,39H,2-3,6-11,15-16,18H2.

What are the key properties of 7-(8-chloro-3-hydroxynaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[3,4-d]pyrimidin-6-one?

7-(8-chloro-3-hydroxynaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[3,4-d]pyrimidin-6-one has a molecular weight of 573.10 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(8-chloro-3-hydroxynaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[3,4-d]pyrimidin-6-one is sourced from PubChem (CID 170362425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).