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

C25H30N4O9 — CID 67782674

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

(4S,12aR)-7-(butylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 67782674) has the molecular formula C25H30N4O9 and a molecular weight of 530.53 g/mol. Its IUPAC name is (4S,12aR)-7-(butylamino)-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-(butylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 67782674
• Molecular Formula: C25H30N4O9
• Molecular Weight: 530.53 g/mol
• Exact Mass: 530.20
• IUPAC Name: (4S,12aR)-7-(butylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CCCCNc1cc([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/C25H30N4O9/c1-4-5-6-27-13-9-14(29(37)38)19(30)16-11(13)7-10-8-12-18(28(2)3)21(32)17(24(26)35)23(34)25(12,36)22(33)15(10)20(16)31/h9-10,12,18,27,30-31,34,36H,4-8H2,1-3H3,(H2,26,35)/t10?,12?,18-,25-/m0/s1
• InChIKey: IRBSQVSVZLZLTE-HSYBOCGBSA-N
• XLogP: 1.08
• TPSA: 216.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	530.53
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'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-(butylamino)-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-(butylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 67782674) is (4S,12aR)-7-(butylamino)-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-(butylamino)-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-(butylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCCCNc1cc([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-(butylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is IRBSQVSVZLZLTE-HSYBOCGBSA-N. The full InChI is InChI=1S/C25H30N4O9/c1-4-5-6-27-13-9-14(29(37)38)19(30)16-11(13)7-10-8-12-18(28(2)3)21(32)17(24(26)35)23(34)25(12,36)22(33)15(10)20(16)31/h9-10,12,18,27,30-31,34,36H,4-8H2,1-3H3,(H2,26,35)/t10?,12?,18-,25-/m0/s1.

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

(4S,12aR)-7-(butylamino)-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 530.53 g/mol, XLogP of 1.08, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,12aR)-7-(butylamino)-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 67782674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).