(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(3,3,3-trifluoropropylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C30H30F4N4O7 — CID 91575156

About (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(3,3,3-trifluoropropylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(3,3,3-trifluoropropylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91575156) has the molecular formula C30H30F4N4O7 and a molecular weight of 634.58 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(3,3,3-trifluoropropylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(3,3,3-trifluoropropylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91575156
• Molecular Formula: C30H30F4N4O7
• Molecular Weight: 634.58 g/mol
• Exact Mass: 634.21
• IUPAC Name: (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(3,3,3-trifluoropropylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)c(CNCCC(F)(F)F)cc(-c5ccc(F)nc5)c4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C30H30F4N4O7/c1-38(2)22-17-9-13-7-16-15(12-3-4-18(31)37-11-12)8-14(10-36-6-5-29(32,33)34)23(39)20(16)24(40)19(13)26(42)30(17,45)27(43)21(25(22)41)28(35)44/h3-4,8,11,13,17,19,21-22,36,39,45H,5-7,9-10H2,1-2H3,(H2,35,44)/t13-,17-,19?,21?,22-,30-/m0/s1
• InChIKey: UWDZZBAWWWQSJY-WXJCELSSSA-N
• XLogP: 1.11
• TPSA: 179.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.58
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(3,3,3-trifluoropropylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(3,3,3-trifluoropropylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91575156) is (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(3,3,3-trifluoropropylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(3,3,3-trifluoropropylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(3,3,3-trifluoropropylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)c(CNCCC(F)(F)F)cc(-c5ccc(F)nc5)c4C[C@H]3C[C@@H]12.

What is the InChIKey of (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(3,3,3-trifluoropropylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is UWDZZBAWWWQSJY-WXJCELSSSA-N. The full InChI is InChI=1S/C30H30F4N4O7/c1-38(2)22-17-9-13-7-16-15(12-3-4-18(31)37-11-12)8-14(10-36-6-5-29(32,33)34)23(39)20(16)24(40)19(13)26(42)30(17,45)27(43)21(25(22)41)28(35)44/h3-4,8,11,13,17,19,21-22,36,39,45H,5-7,9-10H2,1-2H3,(H2,35,44)/t13-,17-,19?,21?,22-,30-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(3,3,3-trifluoropropylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(3,3,3-trifluoropropylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 634.58 g/mol, XLogP of 1.11, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(3,3,3-trifluoropropylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91575156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).