2-amino-4'-(6-cyano-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

C35H42FN7 — CID 176712443

About 2-amino-4'-(6-cyano-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-cyano-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 176712443) has the molecular formula C35H42FN7 and a molecular weight of 579.77 g/mol. Its IUPAC name is 2-amino-4'-(6-cyano-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-cyano-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: 176712443
• Molecular Formula: C35H42FN7
• Molecular Weight: 579.77 g/mol
• Exact Mass: 579.35
• IUPAC Name: 2-amino-4'-(6-cyano-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(CC(C#N)C4)C3)C2)c2c1ccc(N)c2C#N
• InChI: InChI=1S/C35H42FN7/c1-22-5-9-34(31-25(22)3-4-28(39)27(31)18-38)10-6-26-29(16-34)40-30(7-11-35-8-2-12-43(35)19-24(36)15-35)41-32(26)42-20-33(21-42)13-23(14-33)17-37/h3-4,22-24H,2,5-16,19-21,39H2,1H3
• InChIKey: UDNXGMJCEXPXCO-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 105.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.77
LogP ≤ 5	5.50
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-4'-(6-cyano-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-cyano-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 176712443) is 2-amino-4'-(6-cyano-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-cyano-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-cyano-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(CC(C#N)C4)C3)C2)c2c1ccc(N)c2C#N.

What is the InChIKey of 2-amino-4'-(6-cyano-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 UDNXGMJCEXPXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42FN7/c1-22-5-9-34(31-25(22)3-4-28(39)27(31)18-38)10-6-26-29(16-34)40-30(7-11-35-8-2-12-43(35)19-24(36)15-35)41-32(26)42-20-33(21-42)13-23(14-33)17-37/h3-4,22-24H,2,5-16,19-21,39H2,1H3.

What are the key properties of 2-amino-4'-(6-cyano-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-cyano-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 579.77 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4'-(6-cyano-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 176712443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).