(4aR,5aS,12aR)-4-(dimethylamino)-7-[4-(4-fluorobutyl)phenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

C31H35FN2O7 — CID 90722645

About (4aR,5aS,12aR)-4-(dimethylamino)-7-[4-(4-fluorobutyl)phenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

(4aR,5aS,12aR)-4-(dimethylamino)-7-[4-(4-fluorobutyl)phenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (PubChem CID 90722645) has the molecular formula C31H35FN2O7 and a molecular weight of 566.63 g/mol. Its IUPAC name is (4aR,5aS,12aR)-4-(dimethylamino)-7-[4-(4-fluorobutyl)phenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aR,5aS,12aR)-4-(dimethylamino)-7-[4-(4-fluorobutyl)phenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
• PubChem CID: 90722645
• Molecular Formula: C31H35FN2O7
• Molecular Weight: 566.63 g/mol
• Exact Mass: 566.24
• IUPAC Name: (4aR,5aS,12aR)-4-(dimethylamino)-7-[4-(4-fluorobutyl)phenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
• SMILES: CN(C)C1C(O)C(C(N)=O)C(=O)[C@]2(O)C(=O)C3C(=O)c4c(O)ccc(-c5ccc(CCCCF)cc5)c4C[C@@H]3C[C@H]12
• InChI: InChI=1S/C31H35FN2O7/c1-34(2)25-20-14-17-13-19-18(16-8-6-15(7-9-16)5-3-4-12-32)10-11-21(35)23(19)26(36)22(17)28(38)31(20,41)29(39)24(27(25)37)30(33)40/h6-11,17,20,22,24-25,27,35,37,41H,3-5,12-14H2,1-2H3,(H2,33,40)/t17-,20-,22?,24?,25?,27?,31-/m1/s1
• InChIKey: FYVSRIRTZLINCB-LVUYXURXSA-N
• XLogP: 1.62
• TPSA: 158.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.63
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 (4aR,5aS,12aR)-4-(dimethylamino)-7-[4-(4-fluorobutyl)phenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The IUPAC name of (4aR,5aS,12aR)-4-(dimethylamino)-7-[4-(4-fluorobutyl)phenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (CID 90722645) is (4aR,5aS,12aR)-4-(dimethylamino)-7-[4-(4-fluorobutyl)phenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.

What is the SMILES notation for (4aR,5aS,12aR)-4-(dimethylamino)-7-[4-(4-fluorobutyl)phenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The canonical SMILES for (4aR,5aS,12aR)-4-(dimethylamino)-7-[4-(4-fluorobutyl)phenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is CN(C)C1C(O)C(C(N)=O)C(=O)[C@]2(O)C(=O)C3C(=O)c4c(O)ccc(-c5ccc(CCCCF)cc5)c4C[C@@H]3C[C@H]12.

What is the InChIKey of (4aR,5aS,12aR)-4-(dimethylamino)-7-[4-(4-fluorobutyl)phenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The InChIKey is FYVSRIRTZLINCB-LVUYXURXSA-N. The full InChI is InChI=1S/C31H35FN2O7/c1-34(2)25-20-14-17-13-19-18(16-8-6-15(7-9-16)5-3-4-12-32)10-11-21(35)23(19)26(36)22(17)28(38)31(20,41)29(39)24(27(25)37)30(33)40/h6-11,17,20,22,24-25,27,35,37,41H,3-5,12-14H2,1-2H3,(H2,33,40)/t17-,20-,22?,24?,25?,27?,31-/m1/s1.

What are the key properties of (4aR,5aS,12aR)-4-(dimethylamino)-7-[4-(4-fluorobutyl)phenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

(4aR,5aS,12aR)-4-(dimethylamino)-7-[4-(4-fluorobutyl)phenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide has a molecular weight of 566.63 g/mol, XLogP of 1.62, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5aS,12aR)-4-(dimethylamino)-7-[4-(4-fluorobutyl)phenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is sourced from PubChem (CID 90722645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).