4'-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]

C27H35N5O — CID 172775350

About 4'-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]

4'-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline] (PubChem CID 172775350) has the molecular formula C27H35N5O and a molecular weight of 445.61 g/mol. Its IUPAC name is 4'-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline].

Molecular Properties

• Compound Name: 4'-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]
• PubChem CID: 172775350
• Molecular Formula: C27H35N5O
• Molecular Weight: 445.61 g/mol
• Exact Mass: 445.28
• IUPAC Name: 4'-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]
• SMILES: CN1CCC[C@H]1COc1nc2c(c(N3CC4CC(C3)N4)n1)CCC1(CCc3ccccc31)C2
• InChI: InChI=1S/C27H35N5O/c1-31-12-4-6-21(31)17-33-26-29-24-14-27(10-8-18-5-2-3-7-23(18)27)11-9-22(24)25(30-26)32-15-19-13-20(16-32)28-19/h2-3,5,7,19-21,28H,4,6,8-17H2,1H3/t19?,20?,21-,27?/m0/s1
• InChIKey: NNBUWUPNPWNYSP-ABVWJXJMSA-N
• XLogP: 2.87
• TPSA: 53.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.61
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4'-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]?

The IUPAC name of 4'-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline] (CID 172775350) is 4'-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline].

What is the SMILES notation for 4'-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]?

The canonical SMILES for 4'-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline] is CN1CCC[C@H]1COc1nc2c(c(N3CC4CC(C3)N4)n1)CCC1(CCc3ccccc31)C2.

What is the InChIKey of 4'-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]?

The InChIKey is NNBUWUPNPWNYSP-ABVWJXJMSA-N. The full InChI is InChI=1S/C27H35N5O/c1-31-12-4-6-21(31)17-33-26-29-24-14-27(10-8-18-5-2-3-7-23(18)27)11-9-22(24)25(30-26)32-15-19-13-20(16-32)28-19/h2-3,5,7,19-21,28H,4,6,8-17H2,1H3/t19?,20?,21-,27?/m0/s1.

What are the key properties of 4'-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]?

4'-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline] has a molecular weight of 445.61 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4'-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline] is sourced from PubChem (CID 172775350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).