(4-methylphenyl) 3-[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate

C33H37N3O9 — CID 76793465

About (4-methylphenyl) 3-[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate

(4-methylphenyl) 3-[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate (PubChem CID 76793465) has the molecular formula C33H37N3O9 and a molecular weight of 619.67 g/mol. Its IUPAC name is (4-methylphenyl) 3-[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate.

Molecular Properties

• Compound Name: (4-methylphenyl) 3-[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate
• PubChem CID: 76793465
• Molecular Formula: C33H37N3O9
• Molecular Weight: 619.67 g/mol
• Exact Mass: 619.25
• IUPAC Name: (4-methylphenyl) 3-[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate
• SMILES: Cc1ccc(OC(=O)CCc2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)C4(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C4CC2C3)cc1
• InChI: InChI=1S/C33H37N3O9/c1-15-6-9-18(10-7-15)45-22(37)11-8-16-14-21(35(2)3)19-12-17-13-20-26(36(4)5)29(40)25(32(34)43)31(42)33(20,44)30(41)23(17)28(39)24(19)27(16)38/h6-7,9-10,14,17,20,26,38-39,42,44H,8,11-13H2,1-5H3,(H2,34,43)
• InChIKey: NAYUGLPRHWSQCR-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 190.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.67
LogP ≤ 5	1.88
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': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 3-[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate?

The IUPAC name of (4-methylphenyl) 3-[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate (CID 76793465) is (4-methylphenyl) 3-[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate.

What is the SMILES notation for (4-methylphenyl) 3-[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate?

The canonical SMILES for (4-methylphenyl) 3-[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate is Cc1ccc(OC(=O)CCc2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)C4(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C4CC2C3)cc1.

What is the InChIKey of (4-methylphenyl) 3-[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate?

The InChIKey is NAYUGLPRHWSQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O9/c1-15-6-9-18(10-7-15)45-22(37)11-8-16-14-21(35(2)3)19-12-17-13-20-26(36(4)5)29(40)25(32(34)43)31(42)33(20,44)30(41)23(17)28(39)24(19)27(16)38/h6-7,9-10,14,17,20,26,38-39,42,44H,8,11-13H2,1-5H3,(H2,34,43).

What are the key properties of (4-methylphenyl) 3-[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate?

(4-methylphenyl) 3-[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate has a molecular weight of 619.67 g/mol, XLogP of 1.88, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methylphenyl) 3-[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate is sourced from PubChem (CID 76793465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).