(4R,4aR,5aS,12aR)-4-(dimethylamino)-7-[2-(3-ethylphenyl)ethynyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C31H30N2O7 — CID 90822502

About (4R,4aR,5aS,12aR)-4-(dimethylamino)-7-[2-(3-ethylphenyl)ethynyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4R,4aR,5aS,12aR)-4-(dimethylamino)-7-[2-(3-ethylphenyl)ethynyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90822502) has the molecular formula C31H30N2O7 and a molecular weight of 542.59 g/mol. Its IUPAC name is (4R,4aR,5aS,12aR)-4-(dimethylamino)-7-[2-(3-ethylphenyl)ethynyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aR,5aS,12aR)-4-(dimethylamino)-7-[2-(3-ethylphenyl)ethynyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 90822502
• Molecular Formula: C31H30N2O7
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.21
• IUPAC Name: (4R,4aR,5aS,12aR)-4-(dimethylamino)-7-[2-(3-ethylphenyl)ethynyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CCc1cccc(C#Cc2ccc(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)C2C3=O)c1
• InChI: InChI=1S/C31H30N2O7/c1-4-15-6-5-7-16(12-15)8-9-17-10-11-21(34)23-19(17)13-18-14-20-25(33(2)3)27(36)24(30(32)39)29(38)31(20,40)28(37)22(18)26(23)35/h5-7,10-12,18,20,22,24-25,34,40H,4,13-14H2,1-3H3,(H2,32,39)/t18-,20-,22?,24?,25-,31-/m1/s1
• InChIKey: AOPGAKZMVPRNKK-NFYGFTABSA-N
• XLogP: 0.83
• TPSA: 155.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,5aS,12aR)-4-(dimethylamino)-7-[2-(3-ethylphenyl)ethynyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4R,4aR,5aS,12aR)-4-(dimethylamino)-7-[2-(3-ethylphenyl)ethynyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90822502) is (4R,4aR,5aS,12aR)-4-(dimethylamino)-7-[2-(3-ethylphenyl)ethynyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4R,4aR,5aS,12aR)-4-(dimethylamino)-7-[2-(3-ethylphenyl)ethynyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4R,4aR,5aS,12aR)-4-(dimethylamino)-7-[2-(3-ethylphenyl)ethynyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CCc1cccc(C#Cc2ccc(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)C2C3=O)c1.

What is the InChIKey of (4R,4aR,5aS,12aR)-4-(dimethylamino)-7-[2-(3-ethylphenyl)ethynyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is AOPGAKZMVPRNKK-NFYGFTABSA-N. The full InChI is InChI=1S/C31H30N2O7/c1-4-15-6-5-7-16(12-15)8-9-17-10-11-21(34)23-19(17)13-18-14-20-25(33(2)3)27(36)24(30(32)39)29(38)31(20,40)28(37)22(18)26(23)35/h5-7,10-12,18,20,22,24-25,34,40H,4,13-14H2,1-3H3,(H2,32,39)/t18-,20-,22?,24?,25-,31-/m1/s1.

What are the key properties of (4R,4aR,5aS,12aR)-4-(dimethylamino)-7-[2-(3-ethylphenyl)ethynyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4R,4aR,5aS,12aR)-4-(dimethylamino)-7-[2-(3-ethylphenyl)ethynyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 542.59 g/mol, XLogP of 0.83, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aR,5aS,12aR)-4-(dimethylamino)-7-[2-(3-ethylphenyl)ethynyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90822502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).