20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-(1-hydroxypentan-2-yl)-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione

C39H46N2O5 — CID 162792285

About 20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-(1-hydroxypentan-2-yl)-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione

20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-(1-hydroxypentan-2-yl)-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione (PubChem CID 162792285) has the molecular formula C39H46N2O5 and a molecular weight of 622.81 g/mol. Its IUPAC name is 20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-(1-hydroxypentan-2-yl)-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione.

Molecular Properties

• Compound Name: 20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-(1-hydroxypentan-2-yl)-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
• PubChem CID: 162792285
• Molecular Formula: C39H46N2O5
• Molecular Weight: 622.81 g/mol
• Exact Mass: 622.34
• IUPAC Name: 20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-(1-hydroxypentan-2-yl)-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
• SMILES: CCCC(CO)C1CC(Cc2ccnc(N)c2)CC2C#CC(c3ccccc3)c3cc(O)c(OC)cc3CCC(=O)CC(=O)C2C1
• InChI: InChI=1S/C39H46N2O5/c1-3-7-30(24-42)31-18-26(16-25-14-15-41-39(40)19-25)17-28-11-13-33(27-8-5-4-6-9-27)34-23-37(45)38(46-2)21-29(34)10-12-32(43)22-36(44)35(28)20-31/h4-6,8-9,14-15,19,21,23,26,28,30-31,33,35,42,45H,3,7,10,12,16-18,20,22,24H2,1-2H3,(H2,40,41)
• InChIKey: ZFYUMAARPRJLMM-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 122.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.81
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-(1-hydroxypentan-2-yl)-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?

The IUPAC name of 20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-(1-hydroxypentan-2-yl)-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione (CID 162792285) is 20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-(1-hydroxypentan-2-yl)-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione.

What is the SMILES notation for 20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-(1-hydroxypentan-2-yl)-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?

The canonical SMILES for 20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-(1-hydroxypentan-2-yl)-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione is CCCC(CO)C1CC(Cc2ccnc(N)c2)CC2C#CC(c3ccccc3)c3cc(O)c(OC)cc3CCC(=O)CC(=O)C2C1.

What is the InChIKey of 20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-(1-hydroxypentan-2-yl)-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?

The InChIKey is ZFYUMAARPRJLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N2O5/c1-3-7-30(24-42)31-18-26(16-25-14-15-41-39(40)19-25)17-28-11-13-33(27-8-5-4-6-9-27)34-23-37(45)38(46-2)21-29(34)10-12-32(43)22-36(44)35(28)20-31/h4-6,8-9,14-15,19,21,23,26,28,30-31,33,35,42,45H,3,7,10,12,16-18,20,22,24H2,1-2H3,(H2,40,41).

What are the key properties of 20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-(1-hydroxypentan-2-yl)-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?

20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-(1-hydroxypentan-2-yl)-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione has a molecular weight of 622.81 g/mol, XLogP of 6.29, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-(1-hydroxypentan-2-yl)-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione is sourced from PubChem (CID 162792285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).