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

C31H36N4O7 — CID 54713588

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

(4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[3-(dimethylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54713588) has the molecular formula C31H36N4O7 and a molecular weight of 576.65 g/mol. Its IUPAC name is (4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[3-(dimethylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[3-(dimethylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54713588
• Molecular Formula: C31H36N4O7
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.26
• IUPAC Name: (4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[3-(dimethylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)c1cccc(-c2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)[C@@H]4C[C@@H]2C3)c1
• InChI: InChI=1S/C31H36N4O7/c1-33(2)16-9-7-8-14(10-16)17-13-20(34(3)4)18-11-15-12-19-24(35(5)6)27(38)23(30(32)41)29(40)31(19,42)28(39)21(15)26(37)22(18)25(17)36/h7-10,13,15,19,24,36-37,40,42H,11-12H2,1-6H3,(H2,32,41)/t15-,19-,24+,31-/m0/s1
• InChIKey: CWUWBLPUGRZQOQ-PCADJYOFSA-N
• XLogP: 1.76
• TPSA: 167.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[3-(dimethylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54713588) is (4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[3-(dimethylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[3-(dimethylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cccc(-c2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)[C@@H]4C[C@@H]2C3)c1.

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

The InChIKey is CWUWBLPUGRZQOQ-PCADJYOFSA-N. The full InChI is InChI=1S/C31H36N4O7/c1-33(2)16-9-7-8-14(10-16)17-13-20(34(3)4)18-11-15-12-19-24(35(5)6)27(38)23(30(32)41)29(40)31(19,42)28(39)21(15)26(37)22(18)25(17)36/h7-10,13,15,19,24,36-37,40,42H,11-12H2,1-6H3,(H2,32,41)/t15-,19-,24+,31-/m0/s1.

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

(4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[3-(dimethylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 576.65 g/mol, XLogP of 1.76, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[3-(dimethylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54713588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).