(4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(2-methoxyphenyl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;uranium

C32H38N4O8U — CID 160750924

About (4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(2-methoxyphenyl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;uranium

(4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(2-methoxyphenyl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;uranium (PubChem CID 160750924) has the molecular formula C32H38N4O8U and a molecular weight of 844.70 g/mol. Its IUPAC name is (4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(2-methoxyphenyl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;uranium.

Molecular Properties

• Compound Name: (4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(2-methoxyphenyl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;uranium
• PubChem CID: 160750924
• Molecular Formula: C32H38N4O8U
• Molecular Weight: 844.70 g/mol
• Exact Mass: 844.32
• IUPAC Name: (4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(2-methoxyphenyl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;uranium
• SMILES: COc1ccccc1CNCc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)[C@@H]3C[C@@H]1C2.[U]
• InChI: InChI=1S/C32H38N4O8.U/c1-35(2)20-12-17(14-34-13-15-8-6-7-9-21(15)44-5)26(37)23-18(20)10-16-11-19-25(36(3)4)28(39)24(31(33)42)30(41)32(19,43)29(40)22(16)27(23)38;/h6-9,12,16,19,25,34,37-38,41,43H,10-11,13-14H2,1-5H3,(H2,33,42);/t16-,19-,25?,32-;/m0./s1
• InChIKey: ZPDGOSLHGFQEPQ-AICSJEHXSA-N
• XLogP: 1.33
• TPSA: 185.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.70
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(2-methoxyphenyl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;uranium?

The IUPAC name of (4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(2-methoxyphenyl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;uranium (CID 160750924) is (4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(2-methoxyphenyl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;uranium.

What is the SMILES notation for (4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(2-methoxyphenyl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;uranium?

The canonical SMILES for (4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(2-methoxyphenyl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;uranium is COc1ccccc1CNCc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)[C@@H]3C[C@@H]1C2.[U].

What is the InChIKey of (4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(2-methoxyphenyl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;uranium?

The InChIKey is ZPDGOSLHGFQEPQ-AICSJEHXSA-N. The full InChI is InChI=1S/C32H38N4O8.U/c1-35(2)20-12-17(14-34-13-15-8-6-7-9-21(15)44-5)26(37)23-18(20)10-16-11-19-25(36(3)4)28(39)24(31(33)42)30(41)32(19,43)29(40)22(16)27(23)38;/h6-9,12,16,19,25,34,37-38,41,43H,10-11,13-14H2,1-5H3,(H2,33,42);/t16-,19-,25?,32-;/m0./s1.

What are the key properties of (4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(2-methoxyphenyl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;uranium?

(4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(2-methoxyphenyl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;uranium has a molecular weight of 844.70 g/mol, XLogP of 1.33, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(2-methoxyphenyl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;uranium is sourced from PubChem (CID 160750924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).