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

C30H38F2N6O — CID 163223023

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

4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(1,1-difluoro-2,3-dihydroinden-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (PubChem CID 163223023) has the molecular formula C30H38F2N6O and a molecular weight of 536.67 g/mol. Its IUPAC name is 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(1,1-difluoro-2,3-dihydroinden-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(1,1-difluoro-2,3-dihydroinden-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
• PubChem CID: 163223023
• Molecular Formula: C30H38F2N6O
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.31
• IUPAC Name: 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(1,1-difluoro-2,3-dihydroinden-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
• SMILES: FC1(F)CCc2c(N3CCc4c(nc(OCC56CCCN5CCC6)nc4N4C[C@H]5CC[C@@H](C4)N5)C3)cccc21
• InChI: InChI=1S/C30H38F2N6O/c31-30(32)12-8-22-24(30)4-1-5-26(22)36-15-9-23-25(18-36)34-28(39-19-29-10-2-13-38(29)14-3-11-29)35-27(23)37-16-20-6-7-21(17-37)33-20/h1,4-5,20-21,33H,2-3,6-19H2/t20-,21+
• InChIKey: MQPUGDIXYKORAG-OYRHEFFESA-N
• XLogP: 4.03
• TPSA: 56.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(1,1-difluoro-2,3-dihydroinden-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (CID 163223023) is 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(1,1-difluoro-2,3-dihydroinden-4-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 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(1,1-difluoro-2,3-dihydroinden-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

The canonical SMILES for 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(1,1-difluoro-2,3-dihydroinden-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is FC1(F)CCc2c(N3CCc4c(nc(OCC56CCCN5CCC6)nc4N4C[C@H]5CC[C@@H](C4)N5)C3)cccc21.

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

The InChIKey is MQPUGDIXYKORAG-OYRHEFFESA-N. The full InChI is InChI=1S/C30H38F2N6O/c31-30(32)12-8-22-24(30)4-1-5-26(22)36-15-9-23-25(18-36)34-28(39-19-29-10-2-13-38(29)14-3-11-29)35-27(23)37-16-20-6-7-21(17-37)33-20/h1,4-5,20-21,33H,2-3,6-19H2/t20-,21+.

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

4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(1,1-difluoro-2,3-dihydroinden-4-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 536.67 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(1,1-difluoro-2,3-dihydroinden-4-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 163223023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).