(4aS,5aR,12aR)-7-(2-chloro-3-pyridinyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C26H24ClN3O7 — CID 91451492

About (4aS,5aR,12aR)-7-(2-chloro-3-pyridinyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aS,5aR,12aR)-7-(2-chloro-3-pyridinyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91451492) has the molecular formula C26H24ClN3O7 and a molecular weight of 525.95 g/mol. Its IUPAC name is (4aS,5aR,12aR)-7-(2-chloro-3-pyridinyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aR)-7-(2-chloro-3-pyridinyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91451492
• Molecular Formula: C26H24ClN3O7
• Molecular Weight: 525.95 g/mol
• Exact Mass: 525.13
• IUPAC Name: (4aS,5aR,12aR)-7-(2-chloro-3-pyridinyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)C1C(=O)C(C(N)=O)C(=O)[C@]2(O)C(=O)C3C(=O)c4c(O)ccc(-c5cccnc5Cl)c4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C26H24ClN3O7/c1-30(2)19-14-9-10-8-13-11(12-4-3-7-29-24(12)27)5-6-15(31)17(13)20(32)16(10)22(34)26(14,37)23(35)18(21(19)33)25(28)36/h3-7,10,14,16,18-19,31,37H,8-9H2,1-2H3,(H2,28,36)/t10-,14-,16?,18?,19?,26+/m0/s1
• InChIKey: FGPBPJMMVZLTSE-XMTLOXGDSA-N
• XLogP: 0.58
• TPSA: 167.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.95
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4aS,5aR,12aR)-7-(2-chloro-3-pyridinyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91451492) is (4aS,5aR,12aR)-7-(2-chloro-3-pyridinyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

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

The canonical SMILES for (4aS,5aR,12aR)-7-(2-chloro-3-pyridinyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)C1C(=O)C(C(N)=O)C(=O)[C@]2(O)C(=O)C3C(=O)c4c(O)ccc(-c5cccnc5Cl)c4C[C@H]3C[C@@H]12.

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

The InChIKey is FGPBPJMMVZLTSE-XMTLOXGDSA-N. The full InChI is InChI=1S/C26H24ClN3O7/c1-30(2)19-14-9-10-8-13-11(12-4-3-7-29-24(12)27)5-6-15(31)17(13)20(32)16(10)22(34)26(14,37)23(35)18(21(19)33)25(28)36/h3-7,10,14,16,18-19,31,37H,8-9H2,1-2H3,(H2,28,36)/t10-,14-,16?,18?,19?,26+/m0/s1.

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

(4aS,5aR,12aR)-7-(2-chloro-3-pyridinyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 525.95 g/mol, XLogP of 0.58, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aR)-7-(2-chloro-3-pyridinyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91451492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).