methyl 4-[[[9-carbamoyl-10-cyclopropylidene-4-(dimethylamino)-1,8,12-trihydroxy-11-oxo-5,5a,6,6a,7,10a-hexahydrotetracen-2-yl]methylamino]methyl]benzoate

C34H37N3O7 — CID 71159470

About methyl 4-[[[9-carbamoyl-10-cyclopropylidene-4-(dimethylamino)-1,8,12-trihydroxy-11-oxo-5,5a,6,6a,7,10a-hexahydrotetracen-2-yl]methylamino]methyl]benzoate

methyl 4-[[[9-carbamoyl-10-cyclopropylidene-4-(dimethylamino)-1,8,12-trihydroxy-11-oxo-5,5a,6,6a,7,10a-hexahydrotetracen-2-yl]methylamino]methyl]benzoate (PubChem CID 71159470) has the molecular formula C34H37N3O7 and a molecular weight of 599.68 g/mol. Its IUPAC name is methyl 4-[[[9-carbamoyl-10-cyclopropylidene-4-(dimethylamino)-1,8,12-trihydroxy-11-oxo-5,5a,6,6a,7,10a-hexahydrotetracen-2-yl]methylamino]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[[9-carbamoyl-10-cyclopropylidene-4-(dimethylamino)-1,8,12-trihydroxy-11-oxo-5,5a,6,6a,7,10a-hexahydrotetracen-2-yl]methylamino]methyl]benzoate
• PubChem CID: 71159470
• Molecular Formula: C34H37N3O7
• Molecular Weight: 599.68 g/mol
• Exact Mass: 599.26
• IUPAC Name: methyl 4-[[[9-carbamoyl-10-cyclopropylidene-4-(dimethylamino)-1,8,12-trihydroxy-11-oxo-5,5a,6,6a,7,10a-hexahydrotetracen-2-yl]methylamino]methyl]benzoate
• SMILES: COC(=O)c1ccc(CNCc2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)C4C(=C5CC5)C(C(N)=O)=C(O)CC4CC2C3)cc1
• InChI: InChI=1S/C34H37N3O7/c1-37(2)23-12-21(15-36-14-16-4-6-18(7-5-16)34(43)44-3)30(39)28-22(23)11-19-10-20-13-24(38)29(33(35)42)25(17-8-9-17)26(20)31(40)27(19)32(28)41/h4-7,12,19-20,26,36,38-39,41H,8-11,13-15H2,1-3H3,(H2,35,42)
• InChIKey: UWDJOVZGIHNMSW-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 162.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.68
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[9-carbamoyl-10-cyclopropylidene-4-(dimethylamino)-1,8,12-trihydroxy-11-oxo-5,5a,6,6a,7,10a-hexahydrotetracen-2-yl]methylamino]methyl]benzoate?

The IUPAC name of methyl 4-[[[9-carbamoyl-10-cyclopropylidene-4-(dimethylamino)-1,8,12-trihydroxy-11-oxo-5,5a,6,6a,7,10a-hexahydrotetracen-2-yl]methylamino]methyl]benzoate (CID 71159470) is methyl 4-[[[9-carbamoyl-10-cyclopropylidene-4-(dimethylamino)-1,8,12-trihydroxy-11-oxo-5,5a,6,6a,7,10a-hexahydrotetracen-2-yl]methylamino]methyl]benzoate.

What is the SMILES notation for methyl 4-[[[9-carbamoyl-10-cyclopropylidene-4-(dimethylamino)-1,8,12-trihydroxy-11-oxo-5,5a,6,6a,7,10a-hexahydrotetracen-2-yl]methylamino]methyl]benzoate?

The canonical SMILES for methyl 4-[[[9-carbamoyl-10-cyclopropylidene-4-(dimethylamino)-1,8,12-trihydroxy-11-oxo-5,5a,6,6a,7,10a-hexahydrotetracen-2-yl]methylamino]methyl]benzoate is COC(=O)c1ccc(CNCc2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)C4C(=C5CC5)C(C(N)=O)=C(O)CC4CC2C3)cc1.

What is the InChIKey of methyl 4-[[[9-carbamoyl-10-cyclopropylidene-4-(dimethylamino)-1,8,12-trihydroxy-11-oxo-5,5a,6,6a,7,10a-hexahydrotetracen-2-yl]methylamino]methyl]benzoate?

The InChIKey is UWDJOVZGIHNMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O7/c1-37(2)23-12-21(15-36-14-16-4-6-18(7-5-16)34(43)44-3)30(39)28-22(23)11-19-10-20-13-24(38)29(33(35)42)25(17-8-9-17)26(20)31(40)27(19)32(28)41/h4-7,12,19-20,26,36,38-39,41H,8-11,13-15H2,1-3H3,(H2,35,42).

What are the key properties of methyl 4-[[[9-carbamoyl-10-cyclopropylidene-4-(dimethylamino)-1,8,12-trihydroxy-11-oxo-5,5a,6,6a,7,10a-hexahydrotetracen-2-yl]methylamino]methyl]benzoate?

methyl 4-[[[9-carbamoyl-10-cyclopropylidene-4-(dimethylamino)-1,8,12-trihydroxy-11-oxo-5,5a,6,6a,7,10a-hexahydrotetracen-2-yl]methylamino]methyl]benzoate has a molecular weight of 599.68 g/mol, XLogP of 3.97, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[[9-carbamoyl-10-cyclopropylidene-4-(dimethylamino)-1,8,12-trihydroxy-11-oxo-5,5a,6,6a,7,10a-hexahydrotetracen-2-yl]methylamino]methyl]benzoate is sourced from PubChem (CID 71159470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).