9-[[2-(cyclopentylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-5a-methyl-1,3,11,12-tetraoxo-4a,5,6,11a-tetrahydro-4H-tetracene-2-carboxamide

C29H35FN4O8 — CID 90853295

About 9-[[2-(cyclopentylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-5a-methyl-1,3,11,12-tetraoxo-4a,5,6,11a-tetrahydro-4H-tetracene-2-carboxamide

9-[[2-(cyclopentylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-5a-methyl-1,3,11,12-tetraoxo-4a,5,6,11a-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 90853295) has the molecular formula C29H35FN4O8 and a molecular weight of 586.62 g/mol. Its IUPAC name is 9-[[2-(cyclopentylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-5a-methyl-1,3,11,12-tetraoxo-4a,5,6,11a-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: 9-[[2-(cyclopentylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-5a-methyl-1,3,11,12-tetraoxo-4a,5,6,11a-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 90853295
• Molecular Formula: C29H35FN4O8
• Molecular Weight: 586.62 g/mol
• Exact Mass: 586.24
• IUPAC Name: 9-[[2-(cyclopentylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-5a-methyl-1,3,11,12-tetraoxo-4a,5,6,11a-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)C1C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c(O)c(NC(=O)CNC5CCCC5)cc(F)c4CC3(C)CC12
• InChI: InChI=1S/C29H35FN4O8/c1-28-9-13-15(30)8-16(33-17(35)11-32-12-6-4-5-7-12)22(36)18(13)23(37)20(28)26(40)29(42)14(10-28)21(34(2)3)24(38)19(25(29)39)27(31)41/h8,12,14,19-21,32,36,42H,4-7,9-11H2,1-3H3,(H2,31,41)(H,33,35)
• InChIKey: NQGAKIUBKYJSAO-UHFFFAOYSA-N
• XLogP: -0.13
• TPSA: 196.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.62
LogP ≤ 5	-0.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[[2-(cyclopentylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-5a-methyl-1,3,11,12-tetraoxo-4a,5,6,11a-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of 9-[[2-(cyclopentylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-5a-methyl-1,3,11,12-tetraoxo-4a,5,6,11a-tetrahydro-4H-tetracene-2-carboxamide (CID 90853295) is 9-[[2-(cyclopentylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-5a-methyl-1,3,11,12-tetraoxo-4a,5,6,11a-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for 9-[[2-(cyclopentylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-5a-methyl-1,3,11,12-tetraoxo-4a,5,6,11a-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for 9-[[2-(cyclopentylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-5a-methyl-1,3,11,12-tetraoxo-4a,5,6,11a-tetrahydro-4H-tetracene-2-carboxamide is CN(C)C1C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c(O)c(NC(=O)CNC5CCCC5)cc(F)c4CC3(C)CC12.

What is the InChIKey of 9-[[2-(cyclopentylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-5a-methyl-1,3,11,12-tetraoxo-4a,5,6,11a-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is NQGAKIUBKYJSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN4O8/c1-28-9-13-15(30)8-16(33-17(35)11-32-12-6-4-5-7-12)22(36)18(13)23(37)20(28)26(40)29(42)14(10-28)21(34(2)3)24(38)19(25(29)39)27(31)41/h8,12,14,19-21,32,36,42H,4-7,9-11H2,1-3H3,(H2,31,41)(H,33,35).

What are the key properties of 9-[[2-(cyclopentylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-5a-methyl-1,3,11,12-tetraoxo-4a,5,6,11a-tetrahydro-4H-tetracene-2-carboxamide?

9-[[2-(cyclopentylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-5a-methyl-1,3,11,12-tetraoxo-4a,5,6,11a-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 586.62 g/mol, XLogP of -0.13, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[[2-(cyclopentylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-5a-methyl-1,3,11,12-tetraoxo-4a,5,6,11a-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 90853295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).