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

C27H24N2O7 — CID 134184721

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

(4aS,5aR,12aR)-7-[2-(4-aminophenyl)ethynyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 134184721) has the molecular formula C27H24N2O7 and a molecular weight of 488.50 g/mol. Its IUPAC name is (4aS,5aR,12aR)-7-[2-(4-aminophenyl)ethynyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aR)-7-[2-(4-aminophenyl)ethynyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
• PubChem CID: 134184721
• Molecular Formula: C27H24N2O7
• Molecular Weight: 488.50 g/mol
• Exact Mass: 488.16
• IUPAC Name: (4aS,5aR,12aR)-7-[2-(4-aminophenyl)ethynyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
• SMILES: NC(=O)C1C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(C#Cc5ccc(N)cc5)c4C[C@H]3C[C@H]2CC1O
• InChI: InChI=1S/C27H24N2O7/c28-16-6-2-12(3-7-16)1-4-13-5-8-18(30)21-17(13)10-14-9-15-11-19(31)22(26(29)35)25(34)27(15,36)24(33)20(14)23(21)32/h2-3,5-8,14-15,19,22,30-32,36H,9-11,28H2,(H2,29,35)/t14-,15+,19?,22?,27+/m1/s1
• InChIKey: JQBMQFXNQYJGHN-YLSBJDLOSA-N
• XLogP: 0.57
• TPSA: 184.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.50
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4aS,5aR,12aR)-7-[2-(4-aminophenyl)ethynyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (CID 134184721) is (4aS,5aR,12aR)-7-[2-(4-aminophenyl)ethynyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.

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

The canonical SMILES for (4aS,5aR,12aR)-7-[2-(4-aminophenyl)ethynyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is NC(=O)C1C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(C#Cc5ccc(N)cc5)c4C[C@H]3C[C@H]2CC1O.

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

The InChIKey is JQBMQFXNQYJGHN-YLSBJDLOSA-N. The full InChI is InChI=1S/C27H24N2O7/c28-16-6-2-12(3-7-16)1-4-13-5-8-18(30)21-17(13)10-14-9-15-11-19(31)22(26(29)35)25(34)27(15,36)24(33)20(14)23(21)32/h2-3,5-8,14-15,19,22,30-32,36H,9-11,28H2,(H2,29,35)/t14-,15+,19?,22?,27+/m1/s1.

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

(4aS,5aR,12aR)-7-[2-(4-aminophenyl)ethynyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 488.50 g/mol, XLogP of 0.57, 1 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aR)-7-[2-(4-aminophenyl)ethynyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 134184721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).