7-(5-chloroisoquinolin-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

C30H36ClN7O — CID 163222786

About 7-(5-chloroisoquinolin-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

7-(5-chloroisoquinolin-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (PubChem CID 163222786) has the molecular formula C30H36ClN7O and a molecular weight of 546.12 g/mol. Its IUPAC name is 7-(5-chloroisoquinolin-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.

Molecular Properties

• Compound Name: 7-(5-chloroisoquinolin-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
• PubChem CID: 163222786
• Molecular Formula: C30H36ClN7O
• Molecular Weight: 546.12 g/mol
• Exact Mass: 545.27
• IUPAC Name: 7-(5-chloroisoquinolin-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
• SMILES: Clc1cccc2cncc(N3CCc4c(nc(OCC56CCCN5CCC6)nc4N4CC5CCC(C4)N5)C3)c12
• InChI: InChI=1S/C30H36ClN7O/c31-24-5-1-4-20-14-32-15-26(27(20)24)36-13-8-23-25(18-36)34-29(39-19-30-9-2-11-38(30)12-3-10-30)35-28(23)37-16-21-6-7-22(17-37)33-21/h1,4-5,14-15,21-22,33H,2-3,6-13,16-19H2
• InChIKey: RAQUAWOKGWUERI-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 69.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.12
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-(5-chloroisoquinolin-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

The IUPAC name of 7-(5-chloroisoquinolin-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (CID 163222786) is 7-(5-chloroisoquinolin-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.

What is the SMILES notation for 7-(5-chloroisoquinolin-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

The canonical SMILES for 7-(5-chloroisoquinolin-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is Clc1cccc2cncc(N3CCc4c(nc(OCC56CCCN5CCC6)nc4N4CC5CCC(C4)N5)C3)c12.

What is the InChIKey of 7-(5-chloroisoquinolin-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

The InChIKey is RAQUAWOKGWUERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN7O/c31-24-5-1-4-20-14-32-15-26(27(20)24)36-13-8-23-25(18-36)34-29(39-19-30-9-2-11-38(30)12-3-10-30)35-28(23)37-16-21-6-7-22(17-37)33-21/h1,4-5,14-15,21-22,33H,2-3,6-13,16-19H2.

What are the key properties of 7-(5-chloroisoquinolin-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

7-(5-chloroisoquinolin-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine has a molecular weight of 546.12 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(5-chloroisoquinolin-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is sourced from PubChem (CID 163222786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).