1-[(4S)-6-amino-5-cyano-4'-[(4R)-4-methylazepan-1-yl]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-2'-yl]oxy-N-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]formonitrilium

C32H39FN7O2+ — CID 171640907

About 1-[(4S)-6-amino-5-cyano-4'-[(4R)-4-methylazepan-1-yl]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-2'-yl]oxy-N-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]formonitrilium

1-[(4S)-6-amino-5-cyano-4'-[(4R)-4-methylazepan-1-yl]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-2'-yl]oxy-N-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]formonitrilium (PubChem CID 171640907) has the molecular formula C32H39FN7O2+ and a molecular weight of 572.71 g/mol. Its IUPAC name is 1-[(4S)-6-amino-5-cyano-4'-[(4R)-4-methylazepan-1-yl]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-2'-yl]oxy-N-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]formonitrilium.

Molecular Properties

• Compound Name: 1-[(4S)-6-amino-5-cyano-4'-[(4R)-4-methylazepan-1-yl]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-2'-yl]oxy-N-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]formonitrilium
• PubChem CID: 171640907
• Molecular Formula: C32H39FN7O2+
• Molecular Weight: 572.71 g/mol
• Exact Mass: 572.31
• IUPAC Name: 1-[(4S)-6-amino-5-cyano-4'-[(4R)-4-methylazepan-1-yl]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-2'-yl]oxy-N-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]formonitrilium
• SMILES: C[C@@H]1CCCN(c2nc(OC#[N+][C@]34CCCN3C[C@H](F)C4)nc3c2CO[C@@]2(CCCc4ccc(N)c(C#N)c42)C3)CC1
• InChI: InChI=1S/C32H39FN7O2/c1-21-5-3-12-39(14-9-21)29-25-19-42-31(10-2-6-22-7-8-26(35)24(17-34)28(22)31)16-27(25)37-30(38-29)41-20-36-32-11-4-13-40(32)18-23(33)15-32/h7-8,21,23H,2-6,9-16,18-19,35H2,1H3/q+1/t21-,23-,31+,32-/m1/s1
• InChIKey: QXHOEOYVWFXJKI-MUGWIDKASA-N
• XLogP: 5.06
• TPSA: 104.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.71
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-6-amino-5-cyano-4'-[(4R)-4-methylazepan-1-yl]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-2'-yl]oxy-N-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]formonitrilium?

The IUPAC name of 1-[(4S)-6-amino-5-cyano-4'-[(4R)-4-methylazepan-1-yl]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-2'-yl]oxy-N-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]formonitrilium (CID 171640907) is 1-[(4S)-6-amino-5-cyano-4'-[(4R)-4-methylazepan-1-yl]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-2'-yl]oxy-N-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]formonitrilium.

What is the SMILES notation for 1-[(4S)-6-amino-5-cyano-4'-[(4R)-4-methylazepan-1-yl]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-2'-yl]oxy-N-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]formonitrilium?

The canonical SMILES for 1-[(4S)-6-amino-5-cyano-4'-[(4R)-4-methylazepan-1-yl]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-2'-yl]oxy-N-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]formonitrilium is C[C@@H]1CCCN(c2nc(OC#[N+][C@]34CCCN3C[C@H](F)C4)nc3c2CO[C@@]2(CCCc4ccc(N)c(C#N)c42)C3)CC1.

What is the InChIKey of 1-[(4S)-6-amino-5-cyano-4'-[(4R)-4-methylazepan-1-yl]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-2'-yl]oxy-N-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]formonitrilium?

The InChIKey is QXHOEOYVWFXJKI-MUGWIDKASA-N. The full InChI is InChI=1S/C32H39FN7O2/c1-21-5-3-12-39(14-9-21)29-25-19-42-31(10-2-6-22-7-8-26(35)24(17-34)28(22)31)16-27(25)37-30(38-29)41-20-36-32-11-4-13-40(32)18-23(33)15-32/h7-8,21,23H,2-6,9-16,18-19,35H2,1H3/q+1/t21-,23-,31+,32-/m1/s1.

What are the key properties of 1-[(4S)-6-amino-5-cyano-4'-[(4R)-4-methylazepan-1-yl]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-2'-yl]oxy-N-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]formonitrilium?

1-[(4S)-6-amino-5-cyano-4'-[(4R)-4-methylazepan-1-yl]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-2'-yl]oxy-N-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]formonitrilium has a molecular weight of 572.71 g/mol, XLogP of 5.06, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S)-6-amino-5-cyano-4'-[(4R)-4-methylazepan-1-yl]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-2'-yl]oxy-N-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]formonitrilium is sourced from PubChem (CID 171640907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).