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

C36H48FN7 — CID 176712388

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

2-amino-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methyl-4'-(3-piperidin-1-ylazetidin-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile (PubChem CID 176712388) has the molecular formula C36H48FN7 and a molecular weight of 597.83 g/mol. Its IUPAC name is 2-amino-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methyl-4'-(3-piperidin-1-ylazetidin-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methyl-4'-(3-piperidin-1-ylazetidin-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile
• PubChem CID: 176712388
• Molecular Formula: C36H48FN7
• Molecular Weight: 597.83 g/mol
• Exact Mass: 597.40
• IUPAC Name: 2-amino-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methyl-4'-(3-piperidin-1-ylazetidin-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile
• SMILES: CC1CCC2(CCc3c(nc(CCC45CCCN4CC(F)C5)nc3N3CC(N4CCCCC4)C3)C2)c2c1ccc(N)c2C#N
• InChI: InChI=1S/C36H48FN7/c1-24-8-12-35(33-27(24)6-7-30(39)29(33)20-38)13-9-28-31(19-35)40-32(10-14-36-11-5-17-44(36)21-25(37)18-36)41-34(28)43-22-26(23-43)42-15-3-2-4-16-42/h6-7,24-26H,2-5,8-19,21-23,39H2,1H3
• InChIKey: YEXRCCRDEXHUOH-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 85.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.83
LogP ≤ 5	5.44
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-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methyl-4'-(3-piperidin-1-ylazetidin-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile?

The IUPAC name of 2-amino-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methyl-4'-(3-piperidin-1-ylazetidin-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile (CID 176712388) is 2-amino-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methyl-4'-(3-piperidin-1-ylazetidin-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-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methyl-4'-(3-piperidin-1-ylazetidin-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile?

The canonical SMILES for 2-amino-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methyl-4'-(3-piperidin-1-ylazetidin-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile is CC1CCC2(CCc3c(nc(CCC45CCCN4CC(F)C5)nc3N3CC(N4CCCCC4)C3)C2)c2c1ccc(N)c2C#N.

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

The InChIKey is YEXRCCRDEXHUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48FN7/c1-24-8-12-35(33-27(24)6-7-30(39)29(33)20-38)13-9-28-31(19-35)40-32(10-14-36-11-5-17-44(36)21-25(37)18-36)41-34(28)43-22-26(23-43)42-15-3-2-4-16-42/h6-7,24-26H,2-5,8-19,21-23,39H2,1H3.

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

2-amino-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methyl-4'-(3-piperidin-1-ylazetidin-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile has a molecular weight of 597.83 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methyl-4'-(3-piperidin-1-ylazetidin-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile is sourced from PubChem (CID 176712388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).