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

C30H35N5O — CID 172687492

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

4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-[[(2S)-pyrrolidin-2-yl]methoxy]spiro[1H-acenaphthylene-2,7'-6,8-dihydro-5H-quinazoline] (PubChem CID 172687492) has the molecular formula C30H35N5O and a molecular weight of 481.64 g/mol. Its IUPAC name is 4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-[[(2S)-pyrrolidin-2-yl]methoxy]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'-[[(2S)-pyrrolidin-2-yl]methoxy]spiro[1H-acenaphthylene-2,7'-6,8-dihydro-5H-quinazoline]
• PubChem CID: 172687492
• Molecular Formula: C30H35N5O
• Molecular Weight: 481.64 g/mol
• Exact Mass: 481.28
• IUPAC Name: 4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-[[(2S)-pyrrolidin-2-yl]methoxy]spiro[1H-acenaphthylene-2,7'-6,8-dihydro-5H-quinazoline]
• SMILES: c1cc2c3c(cccc3c1)C1(CCc3c(nc(OC[C@@H]4CCCN4)nc3N3C[C@H]4CC[C@@H](C3)N4)C1)C2
• InChI: InChI=1S/C30H35N5O/c1-4-19-5-2-8-25-27(19)20(6-1)14-30(25)12-11-24-26(15-30)33-29(36-18-23-7-3-13-31-23)34-28(24)35-16-21-9-10-22(17-35)32-21/h1-2,4-6,8,21-23,31-32H,3,7,9-18H2/t21-,22+,23-,30?/m0/s1
• InChIKey: BFPWJEZSXFJXMR-ZCEVVRMQSA-N
• XLogP: 3.68
• TPSA: 62.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.64
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
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'-[[(2S)-pyrrolidin-2-yl]methoxy]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'-[[(2S)-pyrrolidin-2-yl]methoxy]spiro[1H-acenaphthylene-2,7'-6,8-dihydro-5H-quinazoline] (CID 172687492) is 4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-[[(2S)-pyrrolidin-2-yl]methoxy]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'-[[(2S)-pyrrolidin-2-yl]methoxy]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'-[[(2S)-pyrrolidin-2-yl]methoxy]spiro[1H-acenaphthylene-2,7'-6,8-dihydro-5H-quinazoline] is c1cc2c3c(cccc3c1)C1(CCc3c(nc(OC[C@@H]4CCCN4)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'-[[(2S)-pyrrolidin-2-yl]methoxy]spiro[1H-acenaphthylene-2,7'-6,8-dihydro-5H-quinazoline]?

The InChIKey is BFPWJEZSXFJXMR-ZCEVVRMQSA-N. The full InChI is InChI=1S/C30H35N5O/c1-4-19-5-2-8-25-27(19)20(6-1)14-30(25)12-11-24-26(15-30)33-29(36-18-23-7-3-13-31-23)34-28(24)35-16-21-9-10-22(17-35)32-21/h1-2,4-6,8,21-23,31-32H,3,7,9-18H2/t21-,22+,23-,30?/m0/s1.

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

4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-[[(2S)-pyrrolidin-2-yl]methoxy]spiro[1H-acenaphthylene-2,7'-6,8-dihydro-5H-quinazoline] has a molecular weight of 481.64 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 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'-[[(2S)-pyrrolidin-2-yl]methoxy]spiro[1H-acenaphthylene-2,7'-6,8-dihydro-5H-quinazoline] is sourced from PubChem (CID 172687492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).