(4S,4aS,5aR,12aS)-4a,5a-diamino-4-(dimethylamino)-7-(5-ethyl-3-pyridinyl)-1,10,11-trihydroxy-12a-methyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide

C29H33N5O6 — CID 163956805

About (4S,4aS,5aR,12aS)-4a,5a-diamino-4-(dimethylamino)-7-(5-ethyl-3-pyridinyl)-1,10,11-trihydroxy-12a-methyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4a,5a-diamino-4-(dimethylamino)-7-(5-ethyl-3-pyridinyl)-1,10,11-trihydroxy-12a-methyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide (PubChem CID 163956805) has the molecular formula C29H33N5O6 and a molecular weight of 547.61 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4a,5a-diamino-4-(dimethylamino)-7-(5-ethyl-3-pyridinyl)-1,10,11-trihydroxy-12a-methyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-4a,5a-diamino-4-(dimethylamino)-7-(5-ethyl-3-pyridinyl)-1,10,11-trihydroxy-12a-methyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
• PubChem CID: 163956805
• Molecular Formula: C29H33N5O6
• Molecular Weight: 547.61 g/mol
• Exact Mass: 547.24
• IUPAC Name: (4S,4aS,5aR,12aS)-4a,5a-diamino-4-(dimethylamino)-7-(5-ethyl-3-pyridinyl)-1,10,11-trihydroxy-12a-methyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
• SMILES: CCc1cncc(-c2ccc(O)c3c2C[C@@]2(N)C[C@@]4(N)[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(C)C(=O)C2=C3O)c1
• InChI: InChI=1S/C29H33N5O6/c1-5-13-8-14(11-33-10-13)15-6-7-17(35)18-16(15)9-28(31)12-29(32)23(34(3)4)22(37)19(26(30)40)24(38)27(29,2)25(39)20(28)21(18)36/h6-8,10-11,23,35-36,38H,5,9,12,31-32H2,1-4H3,(H2,30,40)/t23-,27+,28-,29-/m1/s1
• InChIKey: OXUAVEVPXVTMGM-GSDPDGKRSA-N
• XLogP: 1.03
• TPSA: 206.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.61
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	6
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,12aS)-4a,5a-diamino-4-(dimethylamino)-7-(5-ethyl-3-pyridinyl)-1,10,11-trihydroxy-12a-methyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aS)-4a,5a-diamino-4-(dimethylamino)-7-(5-ethyl-3-pyridinyl)-1,10,11-trihydroxy-12a-methyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide (CID 163956805) is (4S,4aS,5aR,12aS)-4a,5a-diamino-4-(dimethylamino)-7-(5-ethyl-3-pyridinyl)-1,10,11-trihydroxy-12a-methyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aS)-4a,5a-diamino-4-(dimethylamino)-7-(5-ethyl-3-pyridinyl)-1,10,11-trihydroxy-12a-methyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aS)-4a,5a-diamino-4-(dimethylamino)-7-(5-ethyl-3-pyridinyl)-1,10,11-trihydroxy-12a-methyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide is CCc1cncc(-c2ccc(O)c3c2C[C@@]2(N)C[C@@]4(N)[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(C)C(=O)C2=C3O)c1.

What is the InChIKey of (4S,4aS,5aR,12aS)-4a,5a-diamino-4-(dimethylamino)-7-(5-ethyl-3-pyridinyl)-1,10,11-trihydroxy-12a-methyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?

The InChIKey is OXUAVEVPXVTMGM-GSDPDGKRSA-N. The full InChI is InChI=1S/C29H33N5O6/c1-5-13-8-14(11-33-10-13)15-6-7-17(35)18-16(15)9-28(31)12-29(32)23(34(3)4)22(37)19(26(30)40)24(38)27(29,2)25(39)20(28)21(18)36/h6-8,10-11,23,35-36,38H,5,9,12,31-32H2,1-4H3,(H2,30,40)/t23-,27+,28-,29-/m1/s1.

What are the key properties of (4S,4aS,5aR,12aS)-4a,5a-diamino-4-(dimethylamino)-7-(5-ethyl-3-pyridinyl)-1,10,11-trihydroxy-12a-methyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aR,12aS)-4a,5a-diamino-4-(dimethylamino)-7-(5-ethyl-3-pyridinyl)-1,10,11-trihydroxy-12a-methyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide has a molecular weight of 547.61 g/mol, XLogP of 1.03, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-4a,5a-diamino-4-(dimethylamino)-7-(5-ethyl-3-pyridinyl)-1,10,11-trihydroxy-12a-methyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 163956805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).