20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[2-hydroxy-1-[4-[1-(2-hydroxypropylamino)propan-2-yl]-1H-pyrrol-2-yl]hexan-3-yl]-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione

C55H76N4O6 — CID 163164820

About 20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[2-hydroxy-1-[4-[1-(2-hydroxypropylamino)propan-2-yl]-1H-pyrrol-2-yl]hexan-3-yl]-8-methoxy-4-[2-(3-methylbutyl)phenyl]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-hydroxy-18-[2-hydroxy-1-[4-[1-(2-hydroxypropylamino)propan-2-yl]-1H-pyrrol-2-yl]hexan-3-yl]-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione (PubChem CID 163164820) has the molecular formula C55H76N4O6 and a molecular weight of 889.23 g/mol. Its IUPAC name is 20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[2-hydroxy-1-[4-[1-(2-hydroxypropylamino)propan-2-yl]-1H-pyrrol-2-yl]hexan-3-yl]-8-methoxy-4-[2-(3-methylbutyl)phenyl]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-hydroxy-18-[2-hydroxy-1-[4-[1-(2-hydroxypropylamino)propan-2-yl]-1H-pyrrol-2-yl]hexan-3-yl]-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
• PubChem CID: 163164820
• Molecular Formula: C55H76N4O6
• Molecular Weight: 889.23 g/mol
• Exact Mass: 888.58
• IUPAC Name: 20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[2-hydroxy-1-[4-[1-(2-hydroxypropylamino)propan-2-yl]-1H-pyrrol-2-yl]hexan-3-yl]-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
• SMILES: CCCC(C(O)Cc1cc(C(C)CNCC(C)O)c[nH]1)C1CC(CC2=CCNC(N)=C2)CC2C#CC(c3ccccc3CCC(C)C)c3cc(O)c(OC)cc3CCC(=O)CC(=O)C2C1
• InChI: InChI=1S/C55H76N4O6/c1-7-10-47(51(62)28-44-25-43(33-59-44)35(4)31-57-32-36(5)60)42-23-38(21-37-19-20-58-55(56)24-37)22-40-16-18-48(46-12-9-8-11-39(46)14-13-34(2)3)49-30-53(64)54(65-6)27-41(49)15-17-45(61)29-52(63)50(40)26-42/h8-9,11-12,19,24-25,27,30,33-36,38,40,42,47-48,50-51,57-60,62,64H,7,10,13-15,17,20-23,26,28-29,31-32,56H2,1-6H3
• InChIKey: SHUMNZRPUKMIEW-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 169.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.23
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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-hydroxy-18-[2-hydroxy-1-[4-[1-(2-hydroxypropylamino)propan-2-yl]-1H-pyrrol-2-yl]hexan-3-yl]-8-methoxy-4-[2-(3-methylbutyl)phenyl]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-hydroxy-18-[2-hydroxy-1-[4-[1-(2-hydroxypropylamino)propan-2-yl]-1H-pyrrol-2-yl]hexan-3-yl]-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione (CID 163164820) is 20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[2-hydroxy-1-[4-[1-(2-hydroxypropylamino)propan-2-yl]-1H-pyrrol-2-yl]hexan-3-yl]-8-methoxy-4-[2-(3-methylbutyl)phenyl]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-hydroxy-18-[2-hydroxy-1-[4-[1-(2-hydroxypropylamino)propan-2-yl]-1H-pyrrol-2-yl]hexan-3-yl]-8-methoxy-4-[2-(3-methylbutyl)phenyl]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-hydroxy-18-[2-hydroxy-1-[4-[1-(2-hydroxypropylamino)propan-2-yl]-1H-pyrrol-2-yl]hexan-3-yl]-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione is CCCC(C(O)Cc1cc(C(C)CNCC(C)O)c[nH]1)C1CC(CC2=CCNC(N)=C2)CC2C#CC(c3ccccc3CCC(C)C)c3cc(O)c(OC)cc3CCC(=O)CC(=O)C2C1.

What is the InChIKey of 20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[2-hydroxy-1-[4-[1-(2-hydroxypropylamino)propan-2-yl]-1H-pyrrol-2-yl]hexan-3-yl]-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?

The InChIKey is SHUMNZRPUKMIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H76N4O6/c1-7-10-47(51(62)28-44-25-43(33-59-44)35(4)31-57-32-36(5)60)42-23-38(21-37-19-20-58-55(56)24-37)22-40-16-18-48(46-12-9-8-11-39(46)14-13-34(2)3)49-30-53(64)54(65-6)27-41(49)15-17-45(61)29-52(63)50(40)26-42/h8-9,11-12,19,24-25,27,30,33-36,38,40,42,47-48,50-51,57-60,62,64H,7,10,13-15,17,20-23,26,28-29,31-32,56H2,1-6H3.

What are the key properties of 20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[2-hydroxy-1-[4-[1-(2-hydroxypropylamino)propan-2-yl]-1H-pyrrol-2-yl]hexan-3-yl]-8-methoxy-4-[2-(3-methylbutyl)phenyl]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-hydroxy-18-[2-hydroxy-1-[4-[1-(2-hydroxypropylamino)propan-2-yl]-1H-pyrrol-2-yl]hexan-3-yl]-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione has a molecular weight of 889.23 g/mol, XLogP of 8.39, 18 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[2-hydroxy-1-[4-[1-(2-hydroxypropylamino)propan-2-yl]-1H-pyrrol-2-yl]hexan-3-yl]-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione is sourced from PubChem (CID 163164820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).