4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide;hydrochloride

C22H25ClN2O7 — CID 163331245

About 4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide;hydrochloride

4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide;hydrochloride (PubChem CID 163331245) has the molecular formula C22H25ClN2O7 and a molecular weight of 464.90 g/mol. Its IUPAC name is 4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide;hydrochloride
• PubChem CID: 163331245
• Molecular Formula: C22H25ClN2O7
• Molecular Weight: 464.90 g/mol
• Exact Mass: 464.14
• IUPAC Name: 4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide;hydrochloride
• SMILES: CC1c2cccc(O)c2C(O)=C2C(=O)C3C(=O)C(C(N)=O)=C(O)C(N(C)C)C3C(O)C21.Cl
• InChI: InChI=1S/C22H24N2O7.ClH/c1-7-8-5-4-6-9(25)11(8)18(27)13-10(7)17(26)12-14(19(13)28)20(29)15(22(23)31)21(30)16(12)24(2)3;/h4-7,10,12,14,16-17,25-27,30H,1-3H3,(H2,23,31);1H
• InChIKey: SNGNMRYMVWKFKA-UHFFFAOYSA-N
• XLogP: 0.80
• TPSA: 161.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.90
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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 4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide;hydrochloride?

The IUPAC name of 4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide;hydrochloride (CID 163331245) is 4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide;hydrochloride.

What is the SMILES notation for 4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide;hydrochloride?

The canonical SMILES for 4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide;hydrochloride is CC1c2cccc(O)c2C(O)=C2C(=O)C3C(=O)C(C(N)=O)=C(O)C(N(C)C)C3C(O)C21.Cl.

What is the InChIKey of 4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide;hydrochloride?

The InChIKey is SNGNMRYMVWKFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O7.ClH/c1-7-8-5-4-6-9(25)11(8)18(27)13-10(7)17(26)12-14(19(13)28)20(29)15(22(23)31)21(30)16(12)24(2)3;/h4-7,10,12,14,16-17,25-27,30H,1-3H3,(H2,23,31);1H.

What are the key properties of 4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide;hydrochloride?

4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide;hydrochloride has a molecular weight of 464.90 g/mol, XLogP of 0.80, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide;hydrochloride is sourced from PubChem (CID 163331245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).