2-amino-4'-(6,6-dimethyl-2-azaspiro[3.3]heptan-2-yl)-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile

C36H47FN6 — CID 176712463

About 2-amino-4'-(6,6-dimethyl-2-azaspiro[3.3]heptan-2-yl)-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile

2-amino-4'-(6,6-dimethyl-2-azaspiro[3.3]heptan-2-yl)-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile (PubChem CID 176712463) has the molecular formula C36H47FN6 and a molecular weight of 582.81 g/mol. Its IUPAC name is 2-amino-4'-(6,6-dimethyl-2-azaspiro[3.3]heptan-2-yl)-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4'-(6,6-dimethyl-2-azaspiro[3.3]heptan-2-yl)-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile
• PubChem CID: 176712463
• Molecular Formula: C36H47FN6
• Molecular Weight: 582.81 g/mol
• Exact Mass: 582.38
• IUPAC Name: 2-amino-4'-(6,6-dimethyl-2-azaspiro[3.3]heptan-2-yl)-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile
• SMILES: CC1CCC2(CCc3c(nc(CCC45CCCN4CC(F)C5)nc3N3CC4(C3)CC(C)(C)C4)C2)c2c1ccc(N)c2C#N
• InChI: InChI=1S/C36H47FN6/c1-23-7-11-35(31-25(23)5-6-28(39)27(31)17-38)12-8-26-29(16-35)40-30(9-13-36-10-4-14-43(36)18-24(37)15-36)41-32(26)42-21-34(22-42)19-33(2,3)20-34/h5-6,23-24H,4,7-16,18-22,39H2,1-3H3
• InChIKey: KEAKXFSMRRRYPB-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 82.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.81
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4'-(6,6-dimethyl-2-azaspiro[3.3]heptan-2-yl)-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile?

The IUPAC name of 2-amino-4'-(6,6-dimethyl-2-azaspiro[3.3]heptan-2-yl)-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile (CID 176712463) is 2-amino-4'-(6,6-dimethyl-2-azaspiro[3.3]heptan-2-yl)-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile.

What is the SMILES notation for 2-amino-4'-(6,6-dimethyl-2-azaspiro[3.3]heptan-2-yl)-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile?

The canonical SMILES for 2-amino-4'-(6,6-dimethyl-2-azaspiro[3.3]heptan-2-yl)-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile is CC1CCC2(CCc3c(nc(CCC45CCCN4CC(F)C5)nc3N3CC4(C3)CC(C)(C)C4)C2)c2c1ccc(N)c2C#N.

What is the InChIKey of 2-amino-4'-(6,6-dimethyl-2-azaspiro[3.3]heptan-2-yl)-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile?

The InChIKey is KEAKXFSMRRRYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47FN6/c1-23-7-11-35(31-25(23)5-6-28(39)27(31)17-38)12-8-26-29(16-35)40-30(9-13-36-10-4-14-43(36)18-24(37)15-36)41-32(26)42-21-34(22-42)19-33(2,3)20-34/h5-6,23-24H,4,7-16,18-22,39H2,1-3H3.

What are the key properties of 2-amino-4'-(6,6-dimethyl-2-azaspiro[3.3]heptan-2-yl)-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile?

2-amino-4'-(6,6-dimethyl-2-azaspiro[3.3]heptan-2-yl)-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile has a molecular weight of 582.81 g/mol, XLogP of 6.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4'-(6,6-dimethyl-2-azaspiro[3.3]heptan-2-yl)-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile is sourced from PubChem (CID 176712463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).