(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-(dipropylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C33H39N3O7 — CID 54713444

About (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-(dipropylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-(dipropylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54713444) has the molecular formula C33H39N3O7 and a molecular weight of 589.69 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-(dipropylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-(dipropylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54713444
• Molecular Formula: C33H39N3O7
• Molecular Weight: 589.69 g/mol
• Exact Mass: 589.28
• IUPAC Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-(dipropylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CCCN(CCC)c1cccc(-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/C33H39N3O7/c1-5-12-36(13-6-2)19-9-7-8-17(14-19)20-10-11-23(37)25-21(20)15-18-16-22-27(35(3)4)29(39)26(32(34)42)31(41)33(22,43)30(40)24(18)28(25)38/h7-11,14,18,22,27,37-38,41,43H,5-6,12-13,15-16H2,1-4H3,(H2,34,42)/t18-,22-,27-,33-/m0/s1
• InChIKey: JPUYGWACDZYXCB-FKWIBHHOSA-N
• XLogP: 3.26
• TPSA: 164.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.69
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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)-7-[3-(dipropylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-(dipropylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54713444) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-(dipropylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-(dipropylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-(dipropylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCCN(CCC)c1cccc(-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)-7-[3-(dipropylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is JPUYGWACDZYXCB-FKWIBHHOSA-N. The full InChI is InChI=1S/C33H39N3O7/c1-5-12-36(13-6-2)19-9-7-8-17(14-19)20-10-11-23(37)25-21(20)15-18-16-22-27(35(3)4)29(39)26(32(34)42)31(41)33(22,43)30(40)24(18)28(25)38/h7-11,14,18,22,27,37-38,41,43H,5-6,12-13,15-16H2,1-4H3,(H2,34,42)/t18-,22-,27-,33-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-(dipropylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-(dipropylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 589.69 g/mol, XLogP of 3.26, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-(dipropylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54713444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).