1-[2-fluoro-5-[3-[(3Z)-1,1,4-triamino-4-(2-hydroxy-3-methylphenyl)buta-1,3-dien-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]piperidine-4-carbaldehyde

C29H37FN6O2 — CID 176563195

About 1-[2-fluoro-5-[3-[(3Z)-1,1,4-triamino-4-(2-hydroxy-3-methylphenyl)buta-1,3-dien-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]piperidine-4-carbaldehyde

1-[2-fluoro-5-[3-[(3Z)-1,1,4-triamino-4-(2-hydroxy-3-methylphenyl)buta-1,3-dien-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]piperidine-4-carbaldehyde (PubChem CID 176563195) has the molecular formula C29H37FN6O2 and a molecular weight of 520.65 g/mol. Its IUPAC name is 1-[2-fluoro-5-[3-[(3Z)-1,1,4-triamino-4-(2-hydroxy-3-methylphenyl)buta-1,3-dien-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]piperidine-4-carbaldehyde.

Molecular Properties

• Compound Name: 1-[2-fluoro-5-[3-[(3Z)-1,1,4-triamino-4-(2-hydroxy-3-methylphenyl)buta-1,3-dien-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]piperidine-4-carbaldehyde
• PubChem CID: 176563195
• Molecular Formula: C29H37FN6O2
• Molecular Weight: 520.65 g/mol
• Exact Mass: 520.30
• IUPAC Name: 1-[2-fluoro-5-[3-[(3Z)-1,1,4-triamino-4-(2-hydroxy-3-methylphenyl)buta-1,3-dien-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]piperidine-4-carbaldehyde
• SMILES: Cc1cccc(/C(N)=C/C(=C(N)N)N2CC3CCC(C2)N3c2ccc(F)c(N3CCC(C=O)CC3)c2)c1O
• InChI: InChI=1S/C29H37FN6O2/c1-18-3-2-4-23(28(18)38)25(31)14-27(29(32)33)35-15-21-5-6-22(16-35)36(21)20-7-8-24(30)26(13-20)34-11-9-19(17-37)10-12-34/h2-4,7-8,13-14,17,19,21-22,38H,5-6,9-12,15-16,31-33H2,1H3/b25-14-
• InChIKey: DBUJDJPYTSGAGS-QFEZKATASA-N
• XLogP: 2.99
• TPSA: 125.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.65
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-[3-[(3Z)-1,1,4-triamino-4-(2-hydroxy-3-methylphenyl)buta-1,3-dien-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]piperidine-4-carbaldehyde?

The IUPAC name of 1-[2-fluoro-5-[3-[(3Z)-1,1,4-triamino-4-(2-hydroxy-3-methylphenyl)buta-1,3-dien-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]piperidine-4-carbaldehyde (CID 176563195) is 1-[2-fluoro-5-[3-[(3Z)-1,1,4-triamino-4-(2-hydroxy-3-methylphenyl)buta-1,3-dien-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]piperidine-4-carbaldehyde.

What is the SMILES notation for 1-[2-fluoro-5-[3-[(3Z)-1,1,4-triamino-4-(2-hydroxy-3-methylphenyl)buta-1,3-dien-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]piperidine-4-carbaldehyde?

The canonical SMILES for 1-[2-fluoro-5-[3-[(3Z)-1,1,4-triamino-4-(2-hydroxy-3-methylphenyl)buta-1,3-dien-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]piperidine-4-carbaldehyde is Cc1cccc(/C(N)=C/C(=C(N)N)N2CC3CCC(C2)N3c2ccc(F)c(N3CCC(C=O)CC3)c2)c1O.

What is the InChIKey of 1-[2-fluoro-5-[3-[(3Z)-1,1,4-triamino-4-(2-hydroxy-3-methylphenyl)buta-1,3-dien-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]piperidine-4-carbaldehyde?

The InChIKey is DBUJDJPYTSGAGS-QFEZKATASA-N. The full InChI is InChI=1S/C29H37FN6O2/c1-18-3-2-4-23(28(18)38)25(31)14-27(29(32)33)35-15-21-5-6-22(16-35)36(21)20-7-8-24(30)26(13-20)34-11-9-19(17-37)10-12-34/h2-4,7-8,13-14,17,19,21-22,38H,5-6,9-12,15-16,31-33H2,1H3/b25-14-.

What are the key properties of 1-[2-fluoro-5-[3-[(3Z)-1,1,4-triamino-4-(2-hydroxy-3-methylphenyl)buta-1,3-dien-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]piperidine-4-carbaldehyde?

1-[2-fluoro-5-[3-[(3Z)-1,1,4-triamino-4-(2-hydroxy-3-methylphenyl)buta-1,3-dien-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]piperidine-4-carbaldehyde has a molecular weight of 520.65 g/mol, XLogP of 2.99, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-5-[3-[(3Z)-1,1,4-triamino-4-(2-hydroxy-3-methylphenyl)buta-1,3-dien-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 176563195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).