(4S,4aS,5aR,12aS)-7-(5-cyanopent-1-ynyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C27H27N3O7 — CID 91474253

About (4S,4aS,5aR,12aS)-7-(5-cyanopent-1-ynyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-7-(5-cyanopent-1-ynyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91474253) has the molecular formula C27H27N3O7 and a molecular weight of 505.53 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-7-(5-cyanopent-1-ynyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-7-(5-cyanopent-1-ynyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91474253
• Molecular Formula: C27H27N3O7
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.18
• IUPAC Name: (4S,4aS,5aR,12aS)-7-(5-cyanopent-1-ynyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=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/h8-9,14,16,18,20-21,31,37H,3-4,6,11-12H2,1-2H3,(H2,29,36)/t14-,16-,18?,20?,21-,27-/m0/s1
• InChIKey: FDOJNTOJBFMPKD-YNDQMPAUSA-N
• XLogP: -0.09
• TPSA: 178.86 Ų
• H-Bond Donors: 3
• 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	-0.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-7-(5-cyanopent-1-ynyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aS)-7-(5-cyanopent-1-ynyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91474253) is (4S,4aS,5aR,12aS)-7-(5-cyanopent-1-ynyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aS)-7-(5-cyanopent-1-ynyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aS)-7-(5-cyanopent-1-ynyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(C#CCCCC#N)c4C[C@H]3C[C@@H]12.

What is the InChIKey of (4S,4aS,5aR,12aS)-7-(5-cyanopent-1-ynyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is FDOJNTOJBFMPKD-YNDQMPAUSA-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/h8-9,14,16,18,20-21,31,37H,3-4,6,11-12H2,1-2H3,(H2,29,36)/t14-,16-,18?,20?,21-,27-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aS)-7-(5-cyanopent-1-ynyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,4aS,5aR,12aS)-7-(5-cyanopent-1-ynyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 505.53 g/mol, XLogP of -0.09, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-7-(5-cyanopent-1-ynyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91474253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).