(4S,12aR)-7-(dibutylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C29H38N4O9 — CID 67783201

About (4S,12aR)-7-(dibutylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,12aR)-7-(dibutylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 67783201) has the molecular formula C29H38N4O9 and a molecular weight of 586.64 g/mol. Its IUPAC name is (4S,12aR)-7-(dibutylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,12aR)-7-(dibutylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 67783201
• Molecular Formula: C29H38N4O9
• Molecular Weight: 586.64 g/mol
• Exact Mass: 586.26
• IUPAC Name: (4S,12aR)-7-(dibutylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CCCCN(CCCC)c1cc([N+](=O)[O-])c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C29H38N4O9/c1-5-7-9-32(10-8-6-2)17-13-18(33(41)42)23(34)20-15(17)11-14-12-16-22(31(3)4)25(36)21(28(30)39)27(38)29(16,40)26(37)19(14)24(20)35/h13-14,16,22,34-35,38,40H,5-12H2,1-4H3,(H2,30,39)/t14?,16?,22-,29-/m0/s1
• InChIKey: KXVLMEUZKHRINY-LMNISFGMSA-N
• XLogP: 2.28
• TPSA: 207.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.64
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,12aR)-7-(dibutylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,12aR)-7-(dibutylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 67783201) is (4S,12aR)-7-(dibutylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,12aR)-7-(dibutylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,12aR)-7-(dibutylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCCCN(CCCC)c1cc([N+](=O)[O-])c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.

What is the InChIKey of (4S,12aR)-7-(dibutylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is KXVLMEUZKHRINY-LMNISFGMSA-N. The full InChI is InChI=1S/C29H38N4O9/c1-5-7-9-32(10-8-6-2)17-13-18(33(41)42)23(34)20-15(17)11-14-12-16-22(31(3)4)25(36)21(28(30)39)27(38)29(16,40)26(37)19(14)24(20)35/h13-14,16,22,34-35,38,40H,5-12H2,1-4H3,(H2,30,39)/t14?,16?,22-,29-/m0/s1.

What are the key properties of (4S,12aR)-7-(dibutylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,12aR)-7-(dibutylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 586.64 g/mol, XLogP of 2.28, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,12aR)-7-(dibutylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 67783201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).