3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydro-1H-inden-1-ol;pyrrolidine

C27H38N6O2 — CID 163223072

About 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydro-1H-inden-1-ol;pyrrolidine

3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydro-1H-inden-1-ol;pyrrolidine (PubChem CID 163223072) has the molecular formula C27H38N6O2 and a molecular weight of 478.64 g/mol. Its IUPAC name is 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydro-1H-inden-1-ol;pyrrolidine.

Molecular Properties

• Compound Name: 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydro-1H-inden-1-ol;pyrrolidine
• PubChem CID: 163223072
• Molecular Formula: C27H38N6O2
• Molecular Weight: 478.64 g/mol
• Exact Mass: 478.31
• IUPAC Name: 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydro-1H-inden-1-ol;pyrrolidine
• SMILES: C1CCNC1.COc1nc2c(c(N3CC4CCC(C3)N4)n1)CCN(C1CC(O)c3ccccc31)C2
• InChI: InChI=1S/C23H29N5O2.C4H9N/c1-30-23-25-19-13-27(20-10-21(29)17-5-3-2-4-16(17)20)9-8-18(19)22(26-23)28-11-14-6-7-15(12-28)24-14;1-2-4-5-3-1/h2-5,14-15,20-21,24,29H,6-13H2,1H3;5H,1-4H2
• InChIKey: UXZWVPWDLGDNSK-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 85.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.64
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydro-1H-inden-1-ol;pyrrolidine?

The IUPAC name of 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydro-1H-inden-1-ol;pyrrolidine (CID 163223072) is 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydro-1H-inden-1-ol;pyrrolidine.

What is the SMILES notation for 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydro-1H-inden-1-ol;pyrrolidine?

The canonical SMILES for 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydro-1H-inden-1-ol;pyrrolidine is C1CCNC1.COc1nc2c(c(N3CC4CCC(C3)N4)n1)CCN(C1CC(O)c3ccccc31)C2.

What is the InChIKey of 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydro-1H-inden-1-ol;pyrrolidine?

The InChIKey is UXZWVPWDLGDNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2.C4H9N/c1-30-23-25-19-13-27(20-10-21(29)17-5-3-2-4-16(17)20)9-8-18(19)22(26-23)28-11-14-6-7-15(12-28)24-14;1-2-4-5-3-1/h2-5,14-15,20-21,24,29H,6-13H2,1H3;5H,1-4H2.

What are the key properties of 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydro-1H-inden-1-ol;pyrrolidine?

3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydro-1H-inden-1-ol;pyrrolidine has a molecular weight of 478.64 g/mol, XLogP of 2.33, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydro-1H-inden-1-ol;pyrrolidine is sourced from PubChem (CID 163223072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).