(4S)-7-[(4-cyanopiperidin-1-yl)methyl]-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

C28H32N4O6 — CID 70796666

About (4S)-7-[(4-cyanopiperidin-1-yl)methyl]-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

(4S)-7-[(4-cyanopiperidin-1-yl)methyl]-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (PubChem CID 70796666) has the molecular formula C28H32N4O6 and a molecular weight of 520.59 g/mol. Its IUPAC name is (4S)-7-[(4-cyanopiperidin-1-yl)methyl]-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S)-7-[(4-cyanopiperidin-1-yl)methyl]-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
• PubChem CID: 70796666
• Molecular Formula: C28H32N4O6
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.23
• IUPAC Name: (4S)-7-[(4-cyanopiperidin-1-yl)methyl]-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)C2C(=O)C3=C(O)c4c(O)ccc(CN5CCC(C#N)CC5)c4CC3CC21
• InChI: InChI=1S/C28H32N4O6/c1-31(2)23-17-10-15-9-16-14(12-32-7-5-13(11-29)6-8-32)3-4-18(33)20(16)24(34)19(15)25(35)21(17)26(36)22(27(23)37)28(30)38/h3-4,13,15,17,21,23,33-34,37H,5-10,12H2,1-2H3,(H2,30,38)/t15?,17?,21?,23-/m0/s1
• InChIKey: VWGVFVXOYWCUEF-LHZWOHQWSA-N
• XLogP: 1.58
• TPSA: 168.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-7-[(4-cyanopiperidin-1-yl)methyl]-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S)-7-[(4-cyanopiperidin-1-yl)methyl]-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (CID 70796666) is (4S)-7-[(4-cyanopiperidin-1-yl)methyl]-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S)-7-[(4-cyanopiperidin-1-yl)methyl]-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S)-7-[(4-cyanopiperidin-1-yl)methyl]-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)C2C(=O)C3=C(O)c4c(O)ccc(CN5CCC(C#N)CC5)c4CC3CC21.

What is the InChIKey of (4S)-7-[(4-cyanopiperidin-1-yl)methyl]-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?

The InChIKey is VWGVFVXOYWCUEF-LHZWOHQWSA-N. The full InChI is InChI=1S/C28H32N4O6/c1-31(2)23-17-10-15-9-16-14(12-32-7-5-13(11-29)6-8-32)3-4-18(33)20(16)24(34)19(15)25(35)21(17)26(36)22(27(23)37)28(30)38/h3-4,13,15,17,21,23,33-34,37H,5-10,12H2,1-2H3,(H2,30,38)/t15?,17?,21?,23-/m0/s1.

What are the key properties of (4S)-7-[(4-cyanopiperidin-1-yl)methyl]-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?

(4S)-7-[(4-cyanopiperidin-1-yl)methyl]-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide has a molecular weight of 520.59 g/mol, XLogP of 1.58, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-7-[(4-cyanopiperidin-1-yl)methyl]-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 70796666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).