[2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-cyclopentylacetate

C29H34N2O9 — CID 54719044

About [2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-cyclopentylacetate

[2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-cyclopentylacetate (PubChem CID 54719044) has the molecular formula C29H34N2O9 and a molecular weight of 554.60 g/mol. Its IUPAC name is [2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-cyclopentylacetate.

Molecular Properties

• Compound Name: [2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-cyclopentylacetate
• PubChem CID: 54719044
• Molecular Formula: C29H34N2O9
• Molecular Weight: 554.60 g/mol
• Exact Mass: 554.23
• IUPAC Name: [2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-cyclopentylacetate
• SMILES: CC1c2cccc(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3C(OC(=O)CC3CCCC3)C21
• InChI: InChI=1S/C29H34N2O9/c1-12-14-9-6-10-15(32)18(14)23(34)19-17(12)25(40-16(33)11-13-7-4-5-8-13)21-22(31(2)3)24(35)20(28(30)38)27(37)29(21,39)26(19)36/h6,9-10,12-13,17,21-22,25,32,34,37,39H,4-5,7-8,11H2,1-3H3,(H2,30,38)
• InChIKey: LCNSCXNWYLNBQU-UHFFFAOYSA-N
• XLogP: 1.63
• TPSA: 187.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.60
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-cyclopentylacetate?

The IUPAC name of [2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-cyclopentylacetate (CID 54719044) is [2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-cyclopentylacetate.

What is the SMILES notation for [2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-cyclopentylacetate?

The canonical SMILES for [2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-cyclopentylacetate is CC1c2cccc(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3C(OC(=O)CC3CCCC3)C21.

What is the InChIKey of [2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-cyclopentylacetate?

The InChIKey is LCNSCXNWYLNBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O9/c1-12-14-9-6-10-15(32)18(14)23(34)19-17(12)25(40-16(33)11-13-7-4-5-8-13)21-22(31(2)3)24(35)20(28(30)38)27(37)29(21,39)26(19)36/h6,9-10,12-13,17,21-22,25,32,34,37,39H,4-5,7-8,11H2,1-3H3,(H2,30,38).

What are the key properties of [2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-cyclopentylacetate?

[2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-cyclopentylacetate has a molecular weight of 554.60 g/mol, XLogP of 1.63, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-cyclopentylacetate is sourced from PubChem (CID 54719044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).