(4S,12aR)-4-(dimethylamino)-7-[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C33H36FN3O7 — CID 54705671

About (4S,12aR)-4-(dimethylamino)-7-[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,12aR)-4-(dimethylamino)-7-[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54705671) has the molecular formula C33H36FN3O7 and a molecular weight of 605.66 g/mol. Its IUPAC name is (4S,12aR)-4-(dimethylamino)-7-[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,12aR)-4-(dimethylamino)-7-[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54705671
• Molecular Formula: C33H36FN3O7
• Molecular Weight: 605.66 g/mol
• Exact Mass: 605.25
• IUPAC Name: (4S,12aR)-4-(dimethylamino)-7-[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5cccc(CN6CCC(F)CC6)c5)c4CC3CC12
• InChI: InChI=1S/C33H36FN3O7/c1-36(2)27-22-14-18-13-21-20(17-5-3-4-16(12-17)15-37-10-8-19(34)9-11-37)6-7-23(38)25(21)28(39)24(18)30(41)33(22,44)31(42)26(29(27)40)32(35)43/h3-7,12,18-19,22,27,38-39,42,44H,8-11,13-15H2,1-2H3,(H2,35,43)/t18?,22?,27-,33-/m0/s1
• InChIKey: AMWMLOBBBVEVQG-IFMUJKORSA-N
• XLogP: 2.56
• TPSA: 164.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.66
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,12aR)-4-(dimethylamino)-7-[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,12aR)-4-(dimethylamino)-7-[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54705671) is (4S,12aR)-4-(dimethylamino)-7-[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,12aR)-4-(dimethylamino)-7-[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,12aR)-4-(dimethylamino)-7-[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5cccc(CN6CCC(F)CC6)c5)c4CC3CC12.

What is the InChIKey of (4S,12aR)-4-(dimethylamino)-7-[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is AMWMLOBBBVEVQG-IFMUJKORSA-N. The full InChI is InChI=1S/C33H36FN3O7/c1-36(2)27-22-14-18-13-21-20(17-5-3-4-16(12-17)15-37-10-8-19(34)9-11-37)6-7-23(38)25(21)28(39)24(18)30(41)33(22,44)31(42)26(29(27)40)32(35)43/h3-7,12,18-19,22,27,38-39,42,44H,8-11,13-15H2,1-2H3,(H2,35,43)/t18?,22?,27-,33-/m0/s1.

What are the key properties of (4S,12aR)-4-(dimethylamino)-7-[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,12aR)-4-(dimethylamino)-7-[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 605.66 g/mol, XLogP of 2.56, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,12aR)-4-(dimethylamino)-7-[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54705671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).