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

C29H25N3O9 — CID 58647432

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

(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[2-(4-nitrophenyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58647432) has the molecular formula C29H25N3O9 and a molecular weight of 559.53 g/mol. Its IUPAC name is (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[2-(4-nitrophenyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[2-(4-nitrophenyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 58647432
• Molecular Formula: C29H25N3O9
• Molecular Weight: 559.53 g/mol
• Exact Mass: 559.16
• IUPAC Name: (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[2-(4-nitrophenyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)c1cc(C#Cc2ccc([N+](=O)[O-])cc2)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C29H25N3O9/c1-31(2)19-11-14(6-3-13-4-7-17(8-5-13)32(40)41)24(34)22-18(19)10-15-9-16-12-20(33)23(28(30)38)27(37)29(16,39)26(36)21(15)25(22)35/h4-5,7-8,11,15-16,34-35,37,39H,9-10,12H2,1-2H3,(H2,30,38)/t15-,16+,29+/m1/s1
• InChIKey: KIIDOIKOTFRUJP-YPOBSOSXSA-N
• XLogP: 1.80
• TPSA: 204.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.53
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[2-(4-nitrophenyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58647432) is (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[2-(4-nitrophenyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[2-(4-nitrophenyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(C#Cc2ccc([N+](=O)[O-])cc2)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.

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

The InChIKey is KIIDOIKOTFRUJP-YPOBSOSXSA-N. The full InChI is InChI=1S/C29H25N3O9/c1-31(2)19-11-14(6-3-13-4-7-17(8-5-13)32(40)41)24(34)22-18(19)10-15-9-16-12-20(33)23(28(30)38)27(37)29(16,39)26(36)21(15)25(22)35/h4-5,7-8,11,15-16,34-35,37,39H,9-10,12H2,1-2H3,(H2,30,38)/t15-,16+,29+/m1/s1.

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

(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[2-(4-nitrophenyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 559.53 g/mol, XLogP of 1.80, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[2-(4-nitrophenyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58647432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).