4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)spiro[1H-acenaphthylene-2,7'-6,8-dihydro-5H-quinazoline]

C33H39N5O — CID 172782612

About 4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)spiro[1H-acenaphthylene-2,7'-6,8-dihydro-5H-quinazoline]

4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)spiro[1H-acenaphthylene-2,7'-6,8-dihydro-5H-quinazoline] (PubChem CID 172782612) has the molecular formula C33H39N5O and a molecular weight of 521.71 g/mol. Its IUPAC name is 4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)spiro[1H-acenaphthylene-2,7'-6,8-dihydro-5H-quinazoline].

Molecular Properties

• Compound Name: 4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)spiro[1H-acenaphthylene-2,7'-6,8-dihydro-5H-quinazoline]
• PubChem CID: 172782612
• Molecular Formula: C33H39N5O
• Molecular Weight: 521.71 g/mol
• Exact Mass: 521.32
• IUPAC Name: 4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)spiro[1H-acenaphthylene-2,7'-6,8-dihydro-5H-quinazoline]
• SMILES: c1cc2c3c(cccc3c1)C1(CCc3c(nc(OCC45CCCN4CCC5)nc3N3C[C@H]4CC[C@@H](C3)N4)C1)C2
• InChI: InChI=1S/C33H39N5O/c1-5-22-6-2-8-27-29(22)23(7-1)17-32(27)14-11-26-28(18-32)35-31(39-21-33-12-3-15-38(33)16-4-13-33)36-30(26)37-19-24-9-10-25(20-37)34-24/h1-2,5-8,24-25,34H,3-4,9-21H2/t24-,25+,32?
• InChIKey: OLQNFSQNEFPNMT-FCLIONODSA-N
• XLogP: 4.56
• TPSA: 53.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.71
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)spiro[1H-acenaphthylene-2,7'-6,8-dihydro-5H-quinazoline]?

The IUPAC name of 4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)spiro[1H-acenaphthylene-2,7'-6,8-dihydro-5H-quinazoline] (CID 172782612) is 4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)spiro[1H-acenaphthylene-2,7'-6,8-dihydro-5H-quinazoline].

What is the SMILES notation for 4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)spiro[1H-acenaphthylene-2,7'-6,8-dihydro-5H-quinazoline]?

The canonical SMILES for 4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)spiro[1H-acenaphthylene-2,7'-6,8-dihydro-5H-quinazoline] is c1cc2c3c(cccc3c1)C1(CCc3c(nc(OCC45CCCN4CCC5)nc3N3C[C@H]4CC[C@@H](C3)N4)C1)C2.

What is the InChIKey of 4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)spiro[1H-acenaphthylene-2,7'-6,8-dihydro-5H-quinazoline]?

The InChIKey is OLQNFSQNEFPNMT-FCLIONODSA-N. The full InChI is InChI=1S/C33H39N5O/c1-5-22-6-2-8-27-29(22)23(7-1)17-32(27)14-11-26-28(18-32)35-31(39-21-33-12-3-15-38(33)16-4-13-33)36-30(26)37-19-24-9-10-25(20-37)34-24/h1-2,5-8,24-25,34H,3-4,9-21H2/t24-,25+,32?.

What are the key properties of 4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)spiro[1H-acenaphthylene-2,7'-6,8-dihydro-5H-quinazoline]?

4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)spiro[1H-acenaphthylene-2,7'-6,8-dihydro-5H-quinazoline] has a molecular weight of 521.71 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)spiro[1H-acenaphthylene-2,7'-6,8-dihydro-5H-quinazoline] is sourced from PubChem (CID 172782612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).