2-methylprop-2-enyl N-[[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate

C29H36N4O9 — CID 54713442

About 2-methylprop-2-enyl N-[[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate

2-methylprop-2-enyl N-[[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate (PubChem CID 54713442) has the molecular formula C29H36N4O9 and a molecular weight of 584.63 g/mol. Its IUPAC name is 2-methylprop-2-enyl N-[[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: 2-methylprop-2-enyl N-[[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate
• PubChem CID: 54713442
• Molecular Formula: C29H36N4O9
• Molecular Weight: 584.63 g/mol
• Exact Mass: 584.25
• IUPAC Name: 2-methylprop-2-enyl N-[[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate
• SMILES: C=C(C)COC(=O)NCc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)C3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3CC1C2
• InChI: InChI=1S/C29H36N4O9/c1-12(2)11-42-28(40)31-10-14-9-17(32(3)4)15-7-13-8-16-21(33(5)6)24(36)20(27(30)39)26(38)29(16,41)25(37)18(13)23(35)19(15)22(14)34/h9,13,16,21,34-35,38,41H,1,7-8,10-11H2,2-6H3,(H2,30,39)(H,31,40)
• InChIKey: VFTYKBDAWSQTRQ-UHFFFAOYSA-N
• XLogP: 0.83
• TPSA: 202.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	584.63
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-methylprop-2-enyl N-[[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate (CID 54713442) is 2-methylprop-2-enyl N-[[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate.

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

The canonical SMILES for 2-methylprop-2-enyl N-[[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate is C=C(C)COC(=O)NCc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)C3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3CC1C2.

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

The InChIKey is VFTYKBDAWSQTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O9/c1-12(2)11-42-28(40)31-10-14-9-17(32(3)4)15-7-13-8-16-21(33(5)6)24(36)20(27(30)39)26(38)29(16,41)25(37)18(13)23(35)19(15)22(14)34/h9,13,16,21,34-35,38,41H,1,7-8,10-11H2,2-6H3,(H2,30,39)(H,31,40).

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

2-methylprop-2-enyl N-[[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate has a molecular weight of 584.63 g/mol, XLogP of 0.83, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylprop-2-enyl N-[[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate is sourced from PubChem (CID 54713442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).