(4S,4aS,5aR,12aR)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-7-(4-methyl-2-pyridinyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

C27H29N3O7 — CID 137099554

About (4S,4aS,5aR,12aR)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-7-(4-methyl-2-pyridinyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-7-(4-methyl-2-pyridinyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 137099554) has the molecular formula C27H29N3O7 and a molecular weight of 507.54 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-7-(4-methyl-2-pyridinyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-7-(4-methyl-2-pyridinyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
• PubChem CID: 137099554
• Molecular Formula: C27H29N3O7
• Molecular Weight: 507.54 g/mol
• Exact Mass: 507.20
• IUPAC Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-7-(4-methyl-2-pyridinyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
• SMILES: Cc1ccnc(-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/C27H29N3O7/c1-11-6-7-29-16(8-11)13-4-5-17(31)19-14(13)9-12-10-15-21(30(2)3)23(33)20(26(28)36)25(35)27(15,37)24(34)18(12)22(19)32/h4-8,12,15,20-21,23,31-33,37H,9-10H2,1-3H3,(H2,28,36)/t12-,15-,20?,21-,23?,27-/m0/s1
• InChIKey: YKEHZIRPZNJSQL-LVICZNEDSA-N
• XLogP: 0.50
• TPSA: 174.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.54
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	5
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)-3,10,11,12a-tetrahydroxy-7-(4-methyl-2-pyridinyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-7-(4-methyl-2-pyridinyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (CID 137099554) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-7-(4-methyl-2-pyridinyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aR)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-7-(4-methyl-2-pyridinyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-7-(4-methyl-2-pyridinyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is Cc1ccnc(-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)-3,10,11,12a-tetrahydroxy-7-(4-methyl-2-pyridinyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

The InChIKey is YKEHZIRPZNJSQL-LVICZNEDSA-N. The full InChI is InChI=1S/C27H29N3O7/c1-11-6-7-29-16(8-11)13-4-5-17(31)19-14(13)9-12-10-15-21(30(2)3)23(33)20(26(28)36)25(35)27(15,37)24(34)18(12)22(19)32/h4-8,12,15,20-21,23,31-33,37H,9-10H2,1-3H3,(H2,28,36)/t12-,15-,20?,21-,23?,27-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aR)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-7-(4-methyl-2-pyridinyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

(4S,4aS,5aR,12aR)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-7-(4-methyl-2-pyridinyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 507.54 g/mol, XLogP of 0.50, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-7-(4-methyl-2-pyridinyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 137099554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).