(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-(dimethylamino)phenyl]-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C29H31N3O7 — CID 10280176

About (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-(dimethylamino)phenyl]-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-(dimethylamino)phenyl]-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 10280176) has the molecular formula C29H31N3O7 and a molecular weight of 533.58 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-(dimethylamino)phenyl]-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-(dimethylamino)phenyl]-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 10280176
• Molecular Formula: C29H31N3O7
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.22
• IUPAC Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-(dimethylamino)phenyl]-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)c1cccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2=C3O)c1
• InChI: InChI=1S/C29H31N3O7/c1-31(2)15-7-5-6-13(10-15)16-8-9-19(33)21-17(16)11-14-12-18-23(32(3)4)25(35)22(28(30)38)27(37)29(18,39)26(36)20(14)24(21)34/h5-10,14,18,22-23,33-34,39H,11-12H2,1-4H3,(H2,30,38)/t14-,18-,22?,23-,29-/m0/s1
• InChIKey: ZHAMCVNHNMLWBG-PQZCHXSZSA-N
• XLogP: 1.07
• TPSA: 161.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-(dimethylamino)phenyl]-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 10280176) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-(dimethylamino)phenyl]-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-(dimethylamino)phenyl]-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2=C3O)c1.

What is the InChIKey of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-(dimethylamino)phenyl]-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is ZHAMCVNHNMLWBG-PQZCHXSZSA-N. The full InChI is InChI=1S/C29H31N3O7/c1-31(2)15-7-5-6-13(10-15)16-8-9-19(33)21-17(16)11-14-12-18-23(32(3)4)25(35)22(28(30)38)27(37)29(18,39)26(36)20(14)24(21)34/h5-10,14,18,22-23,33-34,39H,11-12H2,1-4H3,(H2,30,38)/t14-,18-,22?,23-,29-/m0/s1.

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

(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-(dimethylamino)phenyl]-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 533.58 g/mol, XLogP of 1.07, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-(dimethylamino)phenyl]-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 10280176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).