(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(3-methylphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;N'-ethyl-N,N,N'-trimethylethane-1,2-diamine

C35H46N4O7 — CID 162250220

About (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(3-methylphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;N'-ethyl-N,N,N'-trimethylethane-1,2-diamine

(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(3-methylphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;N'-ethyl-N,N,N'-trimethylethane-1,2-diamine (PubChem CID 162250220) has the molecular formula C35H46N4O7 and a molecular weight of 634.77 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(3-methylphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;N'-ethyl-N,N,N'-trimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(3-methylphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;N'-ethyl-N,N,N'-trimethylethane-1,2-diamine
• PubChem CID: 162250220
• Molecular Formula: C35H46N4O7
• Molecular Weight: 634.77 g/mol
• Exact Mass: 634.34
• IUPAC Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(3-methylphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;N'-ethyl-N,N,N'-trimethylethane-1,2-diamine
• SMILES: CCN(C)CCN(C)C.Cc1cccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)c1
• InChI: InChI=1S/C28H28N2O7.C7H18N2/c1-12-5-4-6-13(9-12)15-7-8-18(31)20-16(15)10-14-11-17-22(30(2)3)24(33)21(27(29)36)26(35)28(17,37)25(34)19(14)23(20)32;1-5-9(4)7-6-8(2)3/h4-9,14,17,22,31-32,35,37H,10-11H2,1-3H3,(H2,29,36);5-7H2,1-4H3/t14-,17-,22-,28-;/m0./s1
• InChIKey: IYJWPIYTCUVMPS-XPERXWFOSA-N
• XLogP: 2.44
• TPSA: 167.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.77
LogP ≤ 5	2.44
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,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(3-methylphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;N'-ethyl-N,N,N'-trimethylethane-1,2-diamine?

The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(3-methylphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;N'-ethyl-N,N,N'-trimethylethane-1,2-diamine (CID 162250220) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(3-methylphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;N'-ethyl-N,N,N'-trimethylethane-1,2-diamine.

What is the SMILES notation for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(3-methylphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;N'-ethyl-N,N,N'-trimethylethane-1,2-diamine?

The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(3-methylphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;N'-ethyl-N,N,N'-trimethylethane-1,2-diamine is CCN(C)CCN(C)C.Cc1cccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)c1.

What is the InChIKey of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(3-methylphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;N'-ethyl-N,N,N'-trimethylethane-1,2-diamine?

The InChIKey is IYJWPIYTCUVMPS-XPERXWFOSA-N. The full InChI is InChI=1S/C28H28N2O7.C7H18N2/c1-12-5-4-6-13(9-12)15-7-8-18(31)20-16(15)10-14-11-17-22(30(2)3)24(33)21(27(29)36)26(35)28(17,37)25(34)19(14)23(20)32;1-5-9(4)7-6-8(2)3/h4-9,14,17,22,31-32,35,37H,10-11H2,1-3H3,(H2,29,36);5-7H2,1-4H3/t14-,17-,22-,28-;/m0./s1.

What are the key properties of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(3-methylphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;N'-ethyl-N,N,N'-trimethylethane-1,2-diamine?

(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(3-methylphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;N'-ethyl-N,N,N'-trimethylethane-1,2-diamine has a molecular weight of 634.77 g/mol, XLogP of 2.44, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(3-methylphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;N'-ethyl-N,N,N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 162250220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).