3-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]phthalic acid

C31H31N3O12 — CID 54707950

About 3-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]phthalic acid

3-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]phthalic acid (PubChem CID 54707950) has the molecular formula C31H31N3O12 and a molecular weight of 637.60 g/mol. Its IUPAC name is 3-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]phthalic acid.

Molecular Properties

• Compound Name: 3-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]phthalic acid
• PubChem CID: 54707950
• Molecular Formula: C31H31N3O12
• Molecular Weight: 637.60 g/mol
• Exact Mass: 637.19
• IUPAC Name: 3-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]phthalic acid
• SMILES: CN(C)C1C(=O)C(C(=O)NCNc2cccc(C(=O)O)c2C(=O)O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3CC12
• InChI: InChI=1S/C31H31N3O12/c1-30(45)13-7-5-9-17(35)19(13)23(36)20-14(30)10-15-22(34(2)3)24(37)21(26(39)31(15,46)25(20)38)27(40)33-11-32-16-8-4-6-12(28(41)42)18(16)29(43)44/h4-9,14-15,22,32,35-36,39,45-46H,10-11H2,1-3H3,(H,33,40)(H,41,42)(H,43,44)
• InChIKey: PCKLVBKHWFAPQC-UHFFFAOYSA-N
• XLogP: 0.73
• TPSA: 254.26 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	637.60
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]phthalic acid?

The IUPAC name of 3-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]phthalic acid (CID 54707950) is 3-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]phthalic acid.

What is the SMILES notation for 3-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]phthalic acid?

The canonical SMILES for 3-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]phthalic acid is CN(C)C1C(=O)C(C(=O)NCNc2cccc(C(=O)O)c2C(=O)O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3CC12.

What is the InChIKey of 3-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]phthalic acid?

The InChIKey is PCKLVBKHWFAPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O12/c1-30(45)13-7-5-9-17(35)19(13)23(36)20-14(30)10-15-22(34(2)3)24(37)21(26(39)31(15,46)25(20)38)27(40)33-11-32-16-8-4-6-12(28(41)42)18(16)29(43)44/h4-9,14-15,22,32,35-36,39,45-46H,10-11H2,1-3H3,(H,33,40)(H,41,42)(H,43,44).

What are the key properties of 3-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]phthalic acid?

3-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]phthalic acid has a molecular weight of 637.60 g/mol, XLogP of 0.73, 7 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]phthalic acid is sourced from PubChem (CID 54707950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).