(6aS,7aR,8R,11aS)-8-(dimethylamino)-3-(dipropylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide

C30H37FN4O8 — CID 121288141

About (6aS,7aR,8R,11aS)-8-(dimethylamino)-3-(dipropylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide

(6aS,7aR,8R,11aS)-8-(dimethylamino)-3-(dipropylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide (PubChem CID 121288141) has the molecular formula C30H37FN4O8 and a molecular weight of 600.64 g/mol. Its IUPAC name is (6aS,7aR,8R,11aS)-8-(dimethylamino)-3-(dipropylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide.

Molecular Properties

• Compound Name: (6aS,7aR,8R,11aS)-8-(dimethylamino)-3-(dipropylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide
• PubChem CID: 121288141
• Molecular Formula: C30H37FN4O8
• Molecular Weight: 600.64 g/mol
• Exact Mass: 600.26
• IUPAC Name: (6aS,7aR,8R,11aS)-8-(dimethylamino)-3-(dipropylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide
• SMILES: CCCN(CCC)C1Cc2c(F)c3c(c(O)c2NC1=O)C(O)=C1C(=O)[C@@]2(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)[C@H]2C[C@H]1C3
• InChI: InChI=1S/C30H37FN4O8/c1-5-7-35(8-6-2)16-11-14-20(31)13-9-12-10-15-22(34(3)4)25(38)19(28(32)41)27(40)30(15,43)26(39)17(12)23(36)18(13)24(37)21(14)33-29(16)42/h12,15-16,22,36-37,40,43H,5-11H2,1-4H3,(H2,32,41)(H,33,42)/t12-,15-,16?,22-,30-/m1/s1
• InChIKey: PMDFAGMJGUMENJ-OXZWZROOSA-N
• XLogP: 1.09
• TPSA: 193.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.64
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	6
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 (6aS,7aR,8R,11aS)-8-(dimethylamino)-3-(dipropylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide?

The IUPAC name of (6aS,7aR,8R,11aS)-8-(dimethylamino)-3-(dipropylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide (CID 121288141) is (6aS,7aR,8R,11aS)-8-(dimethylamino)-3-(dipropylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide.

What is the SMILES notation for (6aS,7aR,8R,11aS)-8-(dimethylamino)-3-(dipropylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide?

The canonical SMILES for (6aS,7aR,8R,11aS)-8-(dimethylamino)-3-(dipropylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide is CCCN(CCC)C1Cc2c(F)c3c(c(O)c2NC1=O)C(O)=C1C(=O)[C@@]2(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)[C@H]2C[C@H]1C3.

What is the InChIKey of (6aS,7aR,8R,11aS)-8-(dimethylamino)-3-(dipropylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide?

The InChIKey is PMDFAGMJGUMENJ-OXZWZROOSA-N. The full InChI is InChI=1S/C30H37FN4O8/c1-5-7-35(8-6-2)16-11-14-20(31)13-9-12-10-15-22(34(3)4)25(38)19(28(32)41)27(40)30(15,43)26(39)17(12)23(36)18(13)24(37)21(14)33-29(16)42/h12,15-16,22,36-37,40,43H,5-11H2,1-4H3,(H2,32,41)(H,33,42)/t12-,15-,16?,22-,30-/m1/s1.

What are the key properties of (6aS,7aR,8R,11aS)-8-(dimethylamino)-3-(dipropylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide?

(6aS,7aR,8R,11aS)-8-(dimethylamino)-3-(dipropylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide has a molecular weight of 600.64 g/mol, XLogP of 1.09, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS,7aR,8R,11aS)-8-(dimethylamino)-3-(dipropylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide is sourced from PubChem (CID 121288141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).