1-[[3-[[1-(2-amino-1,2-dihydropyridin-5-yl)cyclopentyl]methyl]-1-hydroxy-6-methoxy-9,10-dioxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine

C35H43N5O10 — CID 163133398

About 1-[[3-[[1-(2-amino-1,2-dihydropyridin-5-yl)cyclopentyl]methyl]-1-hydroxy-6-methoxy-9,10-dioxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine

1-[[3-[[1-(2-amino-1,2-dihydropyridin-5-yl)cyclopentyl]methyl]-1-hydroxy-6-methoxy-9,10-dioxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine (PubChem CID 163133398) has the molecular formula C35H43N5O10 and a molecular weight of 693.75 g/mol. Its IUPAC name is 1-[[3-[[1-(2-amino-1,2-dihydropyridin-5-yl)cyclopentyl]methyl]-1-hydroxy-6-methoxy-9,10-dioxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine.

Molecular Properties

• Compound Name: 1-[[3-[[1-(2-amino-1,2-dihydropyridin-5-yl)cyclopentyl]methyl]-1-hydroxy-6-methoxy-9,10-dioxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine
• PubChem CID: 163133398
• Molecular Formula: C35H43N5O10
• Molecular Weight: 693.75 g/mol
• Exact Mass: 693.30
• IUPAC Name: 1-[[3-[[1-(2-amino-1,2-dihydropyridin-5-yl)cyclopentyl]methyl]-1-hydroxy-6-methoxy-9,10-dioxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine
• SMILES: C/N=C(\N)NCc1c(CC2(C3=CNC(N)C=C3)CCCC2)cc2c(c1O)C(=O)c1c(OC3OC(CO)C(O)C(O)C3O)cc(OC)cc1C2=O
• InChI: InChI=1S/C35H43N5O10/c1-38-34(37)40-14-21-16(12-35(7-3-4-8-35)17-5-6-24(36)39-13-17)9-19-26(28(21)43)30(45)25-20(27(19)42)10-18(48-2)11-22(25)49-33-32(47)31(46)29(44)23(15-41)50-33/h5-6,9-11,13,23-24,29,31-33,39,41,43-44,46-47H,3-4,7-8,12,14-15,36H2,1-2H3,(H3,37,38,40)
• InChIKey: GZZKIOXEKYQSIV-UHFFFAOYSA-N
• XLogP: -0.18
• TPSA: 251.44 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	693.75
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[1-(2-amino-1,2-dihydropyridin-5-yl)cyclopentyl]methyl]-1-hydroxy-6-methoxy-9,10-dioxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine?

The IUPAC name of 1-[[3-[[1-(2-amino-1,2-dihydropyridin-5-yl)cyclopentyl]methyl]-1-hydroxy-6-methoxy-9,10-dioxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine (CID 163133398) is 1-[[3-[[1-(2-amino-1,2-dihydropyridin-5-yl)cyclopentyl]methyl]-1-hydroxy-6-methoxy-9,10-dioxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine.

What is the SMILES notation for 1-[[3-[[1-(2-amino-1,2-dihydropyridin-5-yl)cyclopentyl]methyl]-1-hydroxy-6-methoxy-9,10-dioxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine?

The canonical SMILES for 1-[[3-[[1-(2-amino-1,2-dihydropyridin-5-yl)cyclopentyl]methyl]-1-hydroxy-6-methoxy-9,10-dioxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine is C/N=C(\N)NCc1c(CC2(C3=CNC(N)C=C3)CCCC2)cc2c(c1O)C(=O)c1c(OC3OC(CO)C(O)C(O)C3O)cc(OC)cc1C2=O.

What is the InChIKey of 1-[[3-[[1-(2-amino-1,2-dihydropyridin-5-yl)cyclopentyl]methyl]-1-hydroxy-6-methoxy-9,10-dioxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine?

The InChIKey is GZZKIOXEKYQSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N5O10/c1-38-34(37)40-14-21-16(12-35(7-3-4-8-35)17-5-6-24(36)39-13-17)9-19-26(28(21)43)30(45)25-20(27(19)42)10-18(48-2)11-22(25)49-33-32(47)31(46)29(44)23(15-41)50-33/h5-6,9-11,13,23-24,29,31-33,39,41,43-44,46-47H,3-4,7-8,12,14-15,36H2,1-2H3,(H3,37,38,40).

What are the key properties of 1-[[3-[[1-(2-amino-1,2-dihydropyridin-5-yl)cyclopentyl]methyl]-1-hydroxy-6-methoxy-9,10-dioxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine?

1-[[3-[[1-(2-amino-1,2-dihydropyridin-5-yl)cyclopentyl]methyl]-1-hydroxy-6-methoxy-9,10-dioxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine has a molecular weight of 693.75 g/mol, XLogP of -0.18, 9 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[[1-(2-amino-1,2-dihydropyridin-5-yl)cyclopentyl]methyl]-1-hydroxy-6-methoxy-9,10-dioxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine is sourced from PubChem (CID 163133398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).