20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[2-hydroxy-1-[4-[4-(methylamino)butan-2-yl]pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione

C49H61N4O5+ — CID 162819169

IUPAC20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[2-hydroxy-1-[4-[4-(methylamino)butan-2-yl]pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
SMILESCCCC(C(O)CC1=C[C+](C(C)CCNC)C=N1)C1CC(Cc2ccnc(N)c2)CC2C#CC(c3ccccc3)c3cc(O)c(OC)cc3CCC(=O)CC(=O)C2C1
InChIInChI=1S/C49H60N4O5/c1-5-9-42(45(55)27-39-24-38(30-53-39)31(2)16-18-51-3)37-22-33(20-32-17-19-52-49(50)23-32)21-35-13-15-41(34-10-7-6-8-11-34)43-29-47(57)48(58-4)26-36(43)12-14-40(54)28-46(56)44(35)25-37/h6-8,10-11,17,19,23-24,26,29-31,33,35,37,41-42,44-45,51,55H,5,9,12,14,16,18,20-22,25,27-28H2,1-4H3,(H2-,50,52,57)/p+1
InChIKeyQLTRGHFBDVNHGT-UHFFFAOYSA-O
MW786.05 g/mol
LogP7.83
Rot. Bonds14

About 20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[2-hydroxy-1-[4-[4-(methylamino)butan-2-yl]pyrrol-4-ylium-2-yl]hexan-3-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-[2-hydroxy-1-[4-[4-(methylamino)butan-2-yl]pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione (PubChem CID 162819169) has the molecular formula C49H61N4O5+ and a molecular weight of 786.05 g/mol. Its IUPAC name is 20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[2-hydroxy-1-[4-[4-(methylamino)butan-2-yl]pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione.

Molecular Properties

Compound Name20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[2-hydroxy-1-[4-[4-(methylamino)butan-2-yl]pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
PubChem CID162819169
Molecular FormulaC49H61N4O5+
Molecular Weight786.05 g/mol
Exact Mass785.46
IUPAC Name20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[2-hydroxy-1-[4-[4-(methylamino)butan-2-yl]pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
SMILESCCCC(C(O)CC1=C[C+](C(C)CCNC)C=N1)C1CC(Cc2ccnc(N)c2)CC2C#CC(c3ccccc3)c3cc(O)c(OC)cc3CCC(=O)CC(=O)C2C1
InChIInChI=1S/C49H60N4O5/c1-5-9-42(45(55)27-39-24-38(30-53-39)31(2)16-18-51-3)37-22-33(20-32-17-19-52-49(50)23-32)21-35-13-15-41(34-10-7-6-8-11-34)43-29-47(57)48(58-4)26-36(43)12-14-40(54)28-46(56)44(35)25-37/h6-8,10-11,17,19,23-24,26,29-31,33,35,37,41-42,44-45,51,55H,5,9,12,14,16,18,20-22,25,27-28H2,1-4H3,(H2-,50,52,57)/p+1
InChIKeyQLTRGHFBDVNHGT-UHFFFAOYSA-O
XLogP7.83
TPSA147.13 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.05
LogP ≤ 57.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[2-hydroxy-1-[4-[4-(methylamino)butan-2-yl]pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[2-hydroxy-1-[4-[4-(methylamino)butan-2-yl]pyrrol-4-ylium-2-yl]hexan-3-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-[2-hydroxy-1-[4-[4-(methylamino)butan-2-yl]pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione (CID 162819169) is 20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[2-hydroxy-1-[4-[4-(methylamino)butan-2-yl]pyrrol-4-ylium-2-yl]hexan-3-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-[2-hydroxy-1-[4-[4-(methylamino)butan-2-yl]pyrrol-4-ylium-2-yl]hexan-3-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-[2-hydroxy-1-[4-[4-(methylamino)butan-2-yl]pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione is CCCC(C(O)CC1=C[C+](C(C)CCNC)C=N1)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-[2-hydroxy-1-[4-[4-(methylamino)butan-2-yl]pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?
The InChIKey is QLTRGHFBDVNHGT-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H60N4O5/c1-5-9-42(45(55)27-39-24-38(30-53-39)31(2)16-18-51-3)37-22-33(20-32-17-19-52-49(50)23-32)21-35-13-15-41(34-10-7-6-8-11-34)43-29-47(57)48(58-4)26-36(43)12-14-40(54)28-46(56)44(35)25-37/h6-8,10-11,17,19,23-24,26,29-31,33,35,37,41-42,44-45,51,55H,5,9,12,14,16,18,20-22,25,27-28H2,1-4H3,(H2-,50,52,57)/p+1.
What are the key properties of 20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[2-hydroxy-1-[4-[4-(methylamino)butan-2-yl]pyrrol-4-ylium-2-yl]hexan-3-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-[2-hydroxy-1-[4-[4-(methylamino)butan-2-yl]pyrrol-4-ylium-2-yl]hexan-3-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 786.05 g/mol, XLogP of 7.83, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[2-hydroxy-1-[4-[4-(methylamino)butan-2-yl]pyrrol-4-ylium-2-yl]hexan-3-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 162819169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).