2-amino-5-ethyl-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4'-(7-methyl-1-azaspiro[3.5]nonan-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile

C37H49FN6O — CID 176712736

About 2-amino-5-ethyl-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4'-(7-methyl-1-azaspiro[3.5]nonan-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile

2-amino-5-ethyl-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4'-(7-methyl-1-azaspiro[3.5]nonan-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile (PubChem CID 176712736) has the molecular formula C37H49FN6O and a molecular weight of 612.84 g/mol. Its IUPAC name is 2-amino-5-ethyl-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4'-(7-methyl-1-azaspiro[3.5]nonan-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-5-ethyl-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4'-(7-methyl-1-azaspiro[3.5]nonan-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile
• PubChem CID: 176712736
• Molecular Formula: C37H49FN6O
• Molecular Weight: 612.84 g/mol
• Exact Mass: 612.40
• IUPAC Name: 2-amino-5-ethyl-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4'-(7-methyl-1-azaspiro[3.5]nonan-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile
• SMILES: CCC1CCC2(CCc3c(nc(OCC45CCCN4CC(F)C5)nc3N3CCC34CCC(C)CC4)C2)c2c1ccc(N)c2C#N
• InChI: InChI=1S/C37H49FN6O/c1-3-25-9-12-35(32-27(25)5-6-30(40)29(32)21-39)13-10-28-31(20-35)41-34(45-23-37-11-4-17-43(37)22-26(38)19-37)42-33(28)44-18-16-36(44)14-7-24(2)8-15-36/h5-6,24-26H,3-4,7-20,22-23,40H2,1-2H3
• InChIKey: FJGCADQFZAMCSB-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 91.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.84
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-ethyl-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4'-(7-methyl-1-azaspiro[3.5]nonan-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile?

The IUPAC name of 2-amino-5-ethyl-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4'-(7-methyl-1-azaspiro[3.5]nonan-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile (CID 176712736) is 2-amino-5-ethyl-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4'-(7-methyl-1-azaspiro[3.5]nonan-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile.

What is the SMILES notation for 2-amino-5-ethyl-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4'-(7-methyl-1-azaspiro[3.5]nonan-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile?

The canonical SMILES for 2-amino-5-ethyl-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4'-(7-methyl-1-azaspiro[3.5]nonan-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile is CCC1CCC2(CCc3c(nc(OCC45CCCN4CC(F)C5)nc3N3CCC34CCC(C)CC4)C2)c2c1ccc(N)c2C#N.

What is the InChIKey of 2-amino-5-ethyl-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4'-(7-methyl-1-azaspiro[3.5]nonan-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile?

The InChIKey is FJGCADQFZAMCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49FN6O/c1-3-25-9-12-35(32-27(25)5-6-30(40)29(32)21-39)13-10-28-31(20-35)41-34(45-23-37-11-4-17-43(37)22-26(38)19-37)42-33(28)44-18-16-36(44)14-7-24(2)8-15-36/h5-6,24-26H,3-4,7-20,22-23,40H2,1-2H3.

What are the key properties of 2-amino-5-ethyl-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4'-(7-methyl-1-azaspiro[3.5]nonan-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile?

2-amino-5-ethyl-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4'-(7-methyl-1-azaspiro[3.5]nonan-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile has a molecular weight of 612.84 g/mol, XLogP of 6.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-ethyl-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4'-(7-methyl-1-azaspiro[3.5]nonan-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile is sourced from PubChem (CID 176712736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).