2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4'-(3-methylpiperidin-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine

C32H44FN5 — CID 176712242

About 2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4'-(3-methylpiperidin-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine

2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4'-(3-methylpiperidin-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine (PubChem CID 176712242) has the molecular formula C32H44FN5 and a molecular weight of 517.74 g/mol. Its IUPAC name is 2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4'-(3-methylpiperidin-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine.

Molecular Properties

• Compound Name: 2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4'-(3-methylpiperidin-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine
• PubChem CID: 176712242
• Molecular Formula: C32H44FN5
• Molecular Weight: 517.74 g/mol
• Exact Mass: 517.36
• IUPAC Name: 2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4'-(3-methylpiperidin-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine
• SMILES: CC1CCCN(c2nc(CCC34CCCN3CC(F)C4)nc3c2CCC2(CCCc4ccc(N)cc42)C3)C1
• InChI: InChI=1S/C32H44FN5/c1-22-5-3-15-37(20-22)30-26-9-13-31(11-2-6-23-7-8-25(34)17-27(23)31)19-28(26)35-29(36-30)10-14-32-12-4-16-38(32)21-24(33)18-32/h7-8,17,22,24H,2-6,9-16,18-21,34H2,1H3
• InChIKey: BKEYUGZCNQPHLP-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 58.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.74
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4'-(3-methylpiperidin-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine?

The IUPAC name of 2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4'-(3-methylpiperidin-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine (CID 176712242) is 2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4'-(3-methylpiperidin-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine.

What is the SMILES notation for 2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4'-(3-methylpiperidin-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine?

The canonical SMILES for 2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4'-(3-methylpiperidin-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine is CC1CCCN(c2nc(CCC34CCCN3CC(F)C4)nc3c2CCC2(CCCc4ccc(N)cc42)C3)C1.

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

The InChIKey is BKEYUGZCNQPHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44FN5/c1-22-5-3-15-37(20-22)30-26-9-13-31(11-2-6-23-7-8-25(34)17-27(23)31)19-28(26)35-29(36-30)10-14-32-12-4-16-38(32)21-24(33)18-32/h7-8,17,22,24H,2-6,9-16,18-21,34H2,1H3.

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

2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4'-(3-methylpiperidin-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine has a molecular weight of 517.74 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4'-(3-methylpiperidin-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine is sourced from PubChem (CID 176712242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).