20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7,14-dihydroxy-8-methoxy-4-phenyl-18-(1-propylcyclopentyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione

C42H52N2O5 — CID 163137422

About 20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7,14-dihydroxy-8-methoxy-4-phenyl-18-(1-propylcyclopentyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione

20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7,14-dihydroxy-8-methoxy-4-phenyl-18-(1-propylcyclopentyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione (PubChem CID 163137422) has the molecular formula C42H52N2O5 and a molecular weight of 664.89 g/mol. Its IUPAC name is 20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7,14-dihydroxy-8-methoxy-4-phenyl-18-(1-propylcyclopentyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione.

Molecular Properties

• Compound Name: 20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7,14-dihydroxy-8-methoxy-4-phenyl-18-(1-propylcyclopentyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
• PubChem CID: 163137422
• Molecular Formula: C42H52N2O5
• Molecular Weight: 664.89 g/mol
• Exact Mass: 664.39
• IUPAC Name: 20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7,14-dihydroxy-8-methoxy-4-phenyl-18-(1-propylcyclopentyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
• SMILES: CCCC1(C2CC(CC3=CCNC(N)=C3)CC3C#CC(c4ccccc4)c4cc(O)c(OC)cc4CCC(=O)C(O)C(=O)C3C2)CCCC1
• InChI: InChI=1S/C42H52N2O5/c1-3-16-42(17-7-8-18-42)32-22-28(20-27-15-19-44-39(43)23-27)21-30-11-13-33(29-9-5-4-6-10-29)34-26-37(46)38(49-2)24-31(34)12-14-36(45)41(48)40(47)35(30)25-32/h4-6,9-10,15,23-24,26,28,30,32-33,35,41,44,46,48H,3,7-8,12,14,16-22,25,43H2,1-2H3
• InChIKey: IMNBHJUVCCQENM-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 121.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.89
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	4
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-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7,14-dihydroxy-8-methoxy-4-phenyl-18-(1-propylcyclopentyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?

The IUPAC name of 20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7,14-dihydroxy-8-methoxy-4-phenyl-18-(1-propylcyclopentyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione (CID 163137422) is 20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7,14-dihydroxy-8-methoxy-4-phenyl-18-(1-propylcyclopentyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione.

What is the SMILES notation for 20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7,14-dihydroxy-8-methoxy-4-phenyl-18-(1-propylcyclopentyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?

The canonical SMILES for 20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7,14-dihydroxy-8-methoxy-4-phenyl-18-(1-propylcyclopentyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione is CCCC1(C2CC(CC3=CCNC(N)=C3)CC3C#CC(c4ccccc4)c4cc(O)c(OC)cc4CCC(=O)C(O)C(=O)C3C2)CCCC1.

What is the InChIKey of 20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7,14-dihydroxy-8-methoxy-4-phenyl-18-(1-propylcyclopentyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?

The InChIKey is IMNBHJUVCCQENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52N2O5/c1-3-16-42(17-7-8-18-42)32-22-28(20-27-15-19-44-39(43)23-27)21-30-11-13-33(29-9-5-4-6-10-29)34-26-37(46)38(49-2)24-31(34)12-14-36(45)41(48)40(47)35(30)25-32/h4-6,9-10,15,23-24,26,28,30,32-33,35,41,44,46,48H,3,7-8,12,14,16-22,25,43H2,1-2H3.

What are the key properties of 20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7,14-dihydroxy-8-methoxy-4-phenyl-18-(1-propylcyclopentyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?

20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7,14-dihydroxy-8-methoxy-4-phenyl-18-(1-propylcyclopentyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione has a molecular weight of 664.89 g/mol, XLogP of 6.71, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7,14-dihydroxy-8-methoxy-4-phenyl-18-(1-propylcyclopentyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione is sourced from PubChem (CID 163137422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).