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

C26H24N4O7 — CID 68896367

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

(4S,4aR,5aS,12aS)-7-(3-cyanopyrrol-1-yl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 68896367) has the molecular formula C26H24N4O7 and a molecular weight of 504.50 g/mol. Its IUPAC name is (4S,4aR,5aS,12aS)-7-(3-cyanopyrrol-1-yl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aR,5aS,12aS)-7-(3-cyanopyrrol-1-yl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 68896367
• Molecular Formula: C26H24N4O7
• Molecular Weight: 504.50 g/mol
• Exact Mass: 504.16
• IUPAC Name: (4S,4aR,5aS,12aS)-7-(3-cyanopyrrol-1-yl)-4-(dimethylamino)-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(-n5ccc(C#N)c5)c4C[C@@H]3C[C@H]12
• InChI: InChI=1S/C26H24N4O7/c1-29(2)20-14-8-12-7-13-15(30-6-5-11(9-27)10-30)3-4-16(31)18(13)21(32)17(12)23(34)26(14,37)24(35)19(22(20)33)25(28)36/h3-6,10,12,14,20,31-32,35,37H,7-8H2,1-2H3,(H2,28,36)/t12-,14-,20+,26-/m1/s1
• InChIKey: ZDRQQANRXZLVDR-LVZBFBLOSA-N
• XLogP: 0.63
• TPSA: 190.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.50
LogP ≤ 5	0.63
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,4aR,5aS,12aS)-7-(3-cyanopyrrol-1-yl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aR,5aS,12aS)-7-(3-cyanopyrrol-1-yl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 68896367) is (4S,4aR,5aS,12aS)-7-(3-cyanopyrrol-1-yl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4S,4aR,5aS,12aS)-7-(3-cyanopyrrol-1-yl)-4-(dimethylamino)-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(-n5ccc(C#N)c5)c4C[C@@H]3C[C@H]12.

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

The InChIKey is ZDRQQANRXZLVDR-LVZBFBLOSA-N. The full InChI is InChI=1S/C26H24N4O7/c1-29(2)20-14-8-12-7-13-15(30-6-5-11(9-27)10-30)3-4-16(31)18(13)21(32)17(12)23(34)26(14,37)24(35)19(22(20)33)25(28)36/h3-6,10,12,14,20,31-32,35,37H,7-8H2,1-2H3,(H2,28,36)/t12-,14-,20+,26-/m1/s1.

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

(4S,4aR,5aS,12aS)-7-(3-cyanopyrrol-1-yl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 504.50 g/mol, XLogP of 0.63, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aR,5aS,12aS)-7-(3-cyanopyrrol-1-yl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 68896367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).