1-[4-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-12-hydroxy-8-methoxy-6,11-dioxo-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine

C33H39N5O10 — CID 163149847

About 1-[4-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-12-hydroxy-8-methoxy-6,11-dioxo-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine

1-[4-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-12-hydroxy-8-methoxy-6,11-dioxo-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine (PubChem CID 163149847) has the molecular formula C33H39N5O10 and a molecular weight of 665.70 g/mol. Its IUPAC name is 1-[4-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-12-hydroxy-8-methoxy-6,11-dioxo-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine.

Molecular Properties

• Compound Name: 1-[4-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-12-hydroxy-8-methoxy-6,11-dioxo-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine
• PubChem CID: 163149847
• Molecular Formula: C33H39N5O10
• Molecular Weight: 665.70 g/mol
• Exact Mass: 665.27
• IUPAC Name: 1-[4-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-12-hydroxy-8-methoxy-6,11-dioxo-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine
• SMILES: C/N=C(\N)NC1CCC(CC2=CNC(N)C=C2)c2cc3c(c(O)c21)C(=O)c1c(OC2OC(CO)C(O)C(O)C2O)cc(OC)cc1C3=O
• InChI: InChI=1S/C33H39N5O10/c1-36-33(35)38-19-5-4-14(7-13-3-6-22(34)37-11-13)16-10-18-25(28(42)23(16)19)29(43)24-17(26(18)40)8-15(46-2)9-20(24)47-32-31(45)30(44)27(41)21(12-39)48-32/h3,6,8-11,14,19,21-22,27,30-32,37,39,41-42,44-45H,4-5,7,12,34H2,1-2H3,(H3,35,36,38)
• InChIKey: MXRVBOICWQRXPE-UHFFFAOYSA-N
• XLogP: -0.47
• TPSA: 251.44 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	665.70
LogP ≤ 5	-0.47
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-[4-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-12-hydroxy-8-methoxy-6,11-dioxo-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine?

The IUPAC name of 1-[4-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-12-hydroxy-8-methoxy-6,11-dioxo-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine (CID 163149847) is 1-[4-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-12-hydroxy-8-methoxy-6,11-dioxo-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine.

What is the SMILES notation for 1-[4-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-12-hydroxy-8-methoxy-6,11-dioxo-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine?

The canonical SMILES for 1-[4-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-12-hydroxy-8-methoxy-6,11-dioxo-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine is C/N=C(\N)NC1CCC(CC2=CNC(N)C=C2)c2cc3c(c(O)c21)C(=O)c1c(OC2OC(CO)C(O)C(O)C2O)cc(OC)cc1C3=O.

What is the InChIKey of 1-[4-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-12-hydroxy-8-methoxy-6,11-dioxo-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine?

The InChIKey is MXRVBOICWQRXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O10/c1-36-33(35)38-19-5-4-14(7-13-3-6-22(34)37-11-13)16-10-18-25(28(42)23(16)19)29(43)24-17(26(18)40)8-15(46-2)9-20(24)47-32-31(45)30(44)27(41)21(12-39)48-32/h3,6,8-11,14,19,21-22,27,30-32,37,39,41-42,44-45H,4-5,7,12,34H2,1-2H3,(H3,35,36,38).

What are the key properties of 1-[4-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-12-hydroxy-8-methoxy-6,11-dioxo-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine?

1-[4-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-12-hydroxy-8-methoxy-6,11-dioxo-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine has a molecular weight of 665.70 g/mol, XLogP of -0.47, 7 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-12-hydroxy-8-methoxy-6,11-dioxo-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine is sourced from PubChem (CID 163149847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).