(4S,4aS,5aR,12aR)-9-[(2-anilinoacetyl)amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride

C29H31Cl2FN4O8 — CID 56951354

About (4S,4aS,5aR,12aR)-9-[(2-anilinoacetyl)amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride

(4S,4aS,5aR,12aR)-9-[(2-anilinoacetyl)amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride (PubChem CID 56951354) has the molecular formula C29H31Cl2FN4O8 and a molecular weight of 653.49 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-9-[(2-anilinoacetyl)amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-9-[(2-anilinoacetyl)amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride
• PubChem CID: 56951354
• Molecular Formula: C29H31Cl2FN4O8
• Molecular Weight: 653.49 g/mol
• Exact Mass: 652.15
• IUPAC Name: (4S,4aS,5aR,12aR)-9-[(2-anilinoacetyl)amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(NC(=O)CNc5ccccc5)cc(F)c4C[C@H]3C[C@@H]12.Cl.Cl
• InChI: InChI=1S/C29H29FN4O8.2ClH/c1-34(2)22-15-9-12-8-14-16(30)10-17(33-18(35)11-32-13-6-4-3-5-7-13)23(36)20(14)24(37)19(12)26(39)29(15,42)27(40)21(25(22)38)28(31)41;;/h3-7,10,12,15,22,32,36-37,40,42H,8-9,11H2,1-2H3,(H2,31,41)(H,33,35);2*1H/t12-,15-,22-,29-;;/m0../s1
• InChIKey: FNTXEPUJCCPROU-JKANTYGFSA-N
• XLogP: 2.00
• TPSA: 202.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.49
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-9-[(2-anilinoacetyl)amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride?

The IUPAC name of (4S,4aS,5aR,12aR)-9-[(2-anilinoacetyl)amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride (CID 56951354) is (4S,4aS,5aR,12aR)-9-[(2-anilinoacetyl)amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride.

What is the SMILES notation for (4S,4aS,5aR,12aR)-9-[(2-anilinoacetyl)amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride?

The canonical SMILES for (4S,4aS,5aR,12aR)-9-[(2-anilinoacetyl)amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(NC(=O)CNc5ccccc5)cc(F)c4C[C@H]3C[C@@H]12.Cl.Cl.

What is the InChIKey of (4S,4aS,5aR,12aR)-9-[(2-anilinoacetyl)amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride?

The InChIKey is FNTXEPUJCCPROU-JKANTYGFSA-N. The full InChI is InChI=1S/C29H29FN4O8.2ClH/c1-34(2)22-15-9-12-8-14-16(30)10-17(33-18(35)11-32-13-6-4-3-5-7-13)23(36)20(14)24(37)19(12)26(39)29(15,42)27(40)21(25(22)38)28(31)41;;/h3-7,10,12,15,22,32,36-37,40,42H,8-9,11H2,1-2H3,(H2,31,41)(H,33,35);2*1H/t12-,15-,22-,29-;;/m0../s1.

What are the key properties of (4S,4aS,5aR,12aR)-9-[(2-anilinoacetyl)amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride?

(4S,4aS,5aR,12aR)-9-[(2-anilinoacetyl)amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride has a molecular weight of 653.49 g/mol, XLogP of 2.00, 6 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-9-[(2-anilinoacetyl)amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride is sourced from PubChem (CID 56951354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).