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

C27H27N3O7 — CID 137475742

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

(4R,4aS,5aS,12aR)-7-(5-cyanopent-1-ynyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 137475742) has the molecular formula C27H27N3O7 and a molecular weight of 505.53 g/mol. Its IUPAC name is (4R,4aS,5aS,12aR)-7-(5-cyanopent-1-ynyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aS,5aS,12aR)-7-(5-cyanopent-1-ynyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 137475742
• Molecular Formula: C27H27N3O7
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.18
• IUPAC Name: (4R,4aS,5aS,12aR)-7-(5-cyanopent-1-ynyl)-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(C#CCCCC#N)c4C[C@@H]3C[C@@H]12
• InChI: InChI=1S/C27H27N3O7/c1-30(2)21-16-12-14-11-15-13(7-5-3-4-6-10-28)8-9-17(31)19(15)22(32)18(14)24(34)27(16,37)25(35)20(23(21)33)26(29)36/h8-9,14,16,21,31-32,35,37H,3-4,6,11-12H2,1-2H3,(H2,29,36)/t14-,16+,21-,27+/m1/s1
• InChIKey: SIRPWPBRTGMTAX-DVXSEPOOSA-N
• XLogP: 1.01
• TPSA: 185.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,5aS,12aR)-7-(5-cyanopent-1-ynyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4R,4aS,5aS,12aR)-7-(5-cyanopent-1-ynyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 137475742) is (4R,4aS,5aS,12aR)-7-(5-cyanopent-1-ynyl)-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 (4R,4aS,5aS,12aR)-7-(5-cyanopent-1-ynyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4R,4aS,5aS,12aR)-7-(5-cyanopent-1-ynyl)-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(C#CCCCC#N)c4C[C@@H]3C[C@@H]12.

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

The InChIKey is SIRPWPBRTGMTAX-DVXSEPOOSA-N. The full InChI is InChI=1S/C27H27N3O7/c1-30(2)21-16-12-14-11-15-13(7-5-3-4-6-10-28)8-9-17(31)19(15)22(32)18(14)24(34)27(16,37)25(35)20(23(21)33)26(29)36/h8-9,14,16,21,31-32,35,37H,3-4,6,11-12H2,1-2H3,(H2,29,36)/t14-,16+,21-,27+/m1/s1.

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

(4R,4aS,5aS,12aR)-7-(5-cyanopent-1-ynyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 505.53 g/mol, XLogP of 1.01, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,5aS,12aR)-7-(5-cyanopent-1-ynyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 137475742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).