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

C31H34FN3O8 — CID 54677677

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

(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-[(4-fluoropiperidin-1-yl)methyl]furan-2-yl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54677677) has the molecular formula C31H34FN3O8 and a molecular weight of 595.62 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-[(4-fluoropiperidin-1-yl)methyl]furan-2-yl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-[(4-fluoropiperidin-1-yl)methyl]furan-2-yl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54677677
• Molecular Formula: C31H34FN3O8
• Molecular Weight: 595.62 g/mol
• Exact Mass: 595.23
• IUPAC Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-[(4-fluoropiperidin-1-yl)methyl]furan-2-yl]-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(-c5occc5CN5CCC(F)CC5)c4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C31H34FN3O8/c1-34(2)24-19-12-15-11-18-17(27-14(7-10-43-27)13-35-8-5-16(32)6-9-35)3-4-20(36)22(18)25(37)21(15)28(39)31(19,42)29(40)23(26(24)38)30(33)41/h3-4,7,10,15-16,19,24,36-37,40,42H,5-6,8-9,11-13H2,1-2H3,(H2,33,41)/t15-,19-,24-,31-/m0/s1
• InChIKey: OGEHLELOZCQHJX-FRCVOEKVSA-N
• XLogP: 2.16
• TPSA: 177.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.62
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-[(4-fluoropiperidin-1-yl)methyl]furan-2-yl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54677677) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-[(4-fluoropiperidin-1-yl)methyl]furan-2-yl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-[(4-fluoropiperidin-1-yl)methyl]furan-2-yl]-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(-c5occc5CN5CCC(F)CC5)c4C[C@H]3C[C@@H]12.

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

The InChIKey is OGEHLELOZCQHJX-FRCVOEKVSA-N. The full InChI is InChI=1S/C31H34FN3O8/c1-34(2)24-19-12-15-11-18-17(27-14(7-10-43-27)13-35-8-5-16(32)6-9-35)3-4-20(36)22(18)25(37)21(15)28(39)31(19,42)29(40)23(26(24)38)30(33)41/h3-4,7,10,15-16,19,24,36-37,40,42H,5-6,8-9,11-13H2,1-2H3,(H2,33,41)/t15-,19-,24-,31-/m0/s1.

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

(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-[(4-fluoropiperidin-1-yl)methyl]furan-2-yl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 595.62 g/mol, XLogP of 2.16, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-[(4-fluoropiperidin-1-yl)methyl]furan-2-yl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54677677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).