1-[[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[2-(2-amino-1,2-dihydropyridin-5-yl)ethyl]-5-ethyl-1-hydroxy-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine

C45H54N8O13 — CID 163122168

IUPAC1-[[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[2-(2-amino-1,2-dihydropyridin-5-yl)ethyl]-5-ethyl-1-hydroxy-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine
SMILESCCc1c(OC)cc(OC2OC(O)(CO)C(O)(CC(CN3C(=O)C=CC3=O)C3=CCNC(N)=C3)C(O)C2O)c2c1C(=O)c1cc(CCC3=CNC(N)C=C3)c(CN/C(N)=N/C)c(O)c1C2=O
InChIInChI=1S/C45H54N8O13/c1-4-25-28(64-3)15-29(36-34(25)37(57)26-13-23(7-5-21-6-8-30(46)51-17-21)27(18-52-43(48)49-2)38(58)35(26)39(36)59)65-42-40(60)41(61)44(62,45(63,20-54)66-42)16-24(22-11-12-50-31(47)14-22)19-53-32(55)9-10-33(53)56/h6,8-11,13-15,17,24,30,40-42,50-51,54,58,60-63H,4-5,7,12,16,18-20,46-47H2,1-3H3,(H3,48,49,52)
InChIKeyBWZWUZNLNQJTOD-UHFFFAOYSA-N
MW914.97 g/mol
LogP-1.84
Rot. Bonds15

About 1-[[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[2-(2-amino-1,2-dihydropyridin-5-yl)ethyl]-5-ethyl-1-hydroxy-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine

1-[[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[2-(2-amino-1,2-dihydropyridin-5-yl)ethyl]-5-ethyl-1-hydroxy-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine (PubChem CID 163122168) has the molecular formula C45H54N8O13 and a molecular weight of 914.97 g/mol. Its IUPAC name is 1-[[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[2-(2-amino-1,2-dihydropyridin-5-yl)ethyl]-5-ethyl-1-hydroxy-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[2-(2-amino-1,2-dihydropyridin-5-yl)ethyl]-5-ethyl-1-hydroxy-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine
PubChem CID163122168
Molecular FormulaC45H54N8O13
Molecular Weight914.97 g/mol
Exact Mass914.38
IUPAC Name1-[[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[2-(2-amino-1,2-dihydropyridin-5-yl)ethyl]-5-ethyl-1-hydroxy-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine
SMILESCCc1c(OC)cc(OC2OC(O)(CO)C(O)(CC(CN3C(=O)C=CC3=O)C3=CCNC(N)=C3)C(O)C2O)c2c1C(=O)c1cc(CCC3=CNC(N)C=C3)c(CN/C(N)=N/C)c(O)c1C2=O
InChIInChI=1S/C45H54N8O13/c1-4-25-28(64-3)15-29(36-34(25)37(57)26-13-23(7-5-21-6-8-30(46)51-17-21)27(18-52-43(48)49-2)38(58)35(26)39(36)59)65-42-40(60)41(61)44(62,45(63,20-54)66-42)16-24(22-11-12-50-31(47)14-22)19-53-32(55)9-10-33(53)56/h6,8-11,13-15,17,24,30,40-42,50-51,54,58,60-63H,4-5,7,12,16,18-20,46-47H2,1-3H3,(H3,48,49,52)
InChIKeyBWZWUZNLNQJTOD-UHFFFAOYSA-N
XLogP-1.84
TPSA347.10 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500914.97
LogP ≤ 5-1.84
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-[[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[2-(2-amino-1,2-dihydropyridin-5-yl)ethyl]-5-ethyl-1-hydroxy-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[2-(2-amino-1,2-dihydropyridin-5-yl)ethyl]-5-ethyl-1-hydroxy-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine?
The IUPAC name of 1-[[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[2-(2-amino-1,2-dihydropyridin-5-yl)ethyl]-5-ethyl-1-hydroxy-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine (CID 163122168) is 1-[[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[2-(2-amino-1,2-dihydropyridin-5-yl)ethyl]-5-ethyl-1-hydroxy-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[2-(2-amino-1,2-dihydropyridin-5-yl)ethyl]-5-ethyl-1-hydroxy-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[2-(2-amino-1,2-dihydropyridin-5-yl)ethyl]-5-ethyl-1-hydroxy-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine is CCc1c(OC)cc(OC2OC(O)(CO)C(O)(CC(CN3C(=O)C=CC3=O)C3=CCNC(N)=C3)C(O)C2O)c2c1C(=O)c1cc(CCC3=CNC(N)C=C3)c(CN/C(N)=N/C)c(O)c1C2=O.
What is the InChIKey of 1-[[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[2-(2-amino-1,2-dihydropyridin-5-yl)ethyl]-5-ethyl-1-hydroxy-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine?
The InChIKey is BWZWUZNLNQJTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54N8O13/c1-4-25-28(64-3)15-29(36-34(25)37(57)26-13-23(7-5-21-6-8-30(46)51-17-21)27(18-52-43(48)49-2)38(58)35(26)39(36)59)65-42-40(60)41(61)44(62,45(63,20-54)66-42)16-24(22-11-12-50-31(47)14-22)19-53-32(55)9-10-33(53)56/h6,8-11,13-15,17,24,30,40-42,50-51,54,58,60-63H,4-5,7,12,16,18-20,46-47H2,1-3H3,(H3,48,49,52).
What are the key properties of 1-[[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[2-(2-amino-1,2-dihydropyridin-5-yl)ethyl]-5-ethyl-1-hydroxy-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine?
1-[[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[2-(2-amino-1,2-dihydropyridin-5-yl)ethyl]-5-ethyl-1-hydroxy-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine has a molecular weight of 914.97 g/mol, XLogP of -1.84, 15 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[2-(2-amino-1,2-dihydropyridin-5-yl)ethyl]-5-ethyl-1-hydroxy-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine is sourced from PubChem (CID 163122168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).