tert-butyl 4-(3-carbamoyl-4,4a,6,7-tetrahydroxy-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-yl)piperazine-1-carboxylate

C28H33N3O9 — CID 177229432

About tert-butyl 4-(3-carbamoyl-4,4a,6,7-tetrahydroxy-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-yl)piperazine-1-carboxylate

tert-butyl 4-(3-carbamoyl-4,4a,6,7-tetrahydroxy-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-yl)piperazine-1-carboxylate (PubChem CID 177229432) has the molecular formula C28H33N3O9 and a molecular weight of 555.58 g/mol. Its IUPAC name is tert-butyl 4-(3-carbamoyl-4,4a,6,7-tetrahydroxy-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-yl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-(3-carbamoyl-4,4a,6,7-tetrahydroxy-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-yl)piperazine-1-carboxylate
• PubChem CID: 177229432
• Molecular Formula: C28H33N3O9
• Molecular Weight: 555.58 g/mol
• Exact Mass: 555.22
• IUPAC Name: tert-butyl 4-(3-carbamoyl-4,4a,6,7-tetrahydroxy-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-yl)piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(C2C(=O)C(C(N)=O)=C(O)C3(O)C(=O)C4=C(O)c5c(O)cccc5CC4CC23)CC1
• InChI: InChI=1S/C28H33N3O9/c1-27(2,3)40-26(38)31-9-7-30(8-10-31)20-15-12-14-11-13-5-4-6-16(32)17(13)21(33)18(14)23(35)28(15,39)24(36)19(22(20)34)25(29)37/h4-6,14-15,20,32-33,36,39H,7-12H2,1-3H3,(H2,29,37)
• InChIKey: KEFHXUUFQNISQH-UHFFFAOYSA-N
• XLogP: 0.96
• TPSA: 190.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.58
LogP ≤ 5	0.96
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 tert-butyl 4-(3-carbamoyl-4,4a,6,7-tetrahydroxy-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-yl)piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-(3-carbamoyl-4,4a,6,7-tetrahydroxy-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-yl)piperazine-1-carboxylate (CID 177229432) is tert-butyl 4-(3-carbamoyl-4,4a,6,7-tetrahydroxy-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-yl)piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-(3-carbamoyl-4,4a,6,7-tetrahydroxy-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-yl)piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-(3-carbamoyl-4,4a,6,7-tetrahydroxy-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C2C(=O)C(C(N)=O)=C(O)C3(O)C(=O)C4=C(O)c5c(O)cccc5CC4CC23)CC1.

What is the InChIKey of tert-butyl 4-(3-carbamoyl-4,4a,6,7-tetrahydroxy-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-yl)piperazine-1-carboxylate?

The InChIKey is KEFHXUUFQNISQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O9/c1-27(2,3)40-26(38)31-9-7-30(8-10-31)20-15-12-14-11-13-5-4-6-16(32)17(13)21(33)18(14)23(35)28(15,39)24(36)19(22(20)34)25(29)37/h4-6,14-15,20,32-33,36,39H,7-12H2,1-3H3,(H2,29,37).

What are the key properties of tert-butyl 4-(3-carbamoyl-4,4a,6,7-tetrahydroxy-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-yl)piperazine-1-carboxylate?

tert-butyl 4-(3-carbamoyl-4,4a,6,7-tetrahydroxy-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-yl)piperazine-1-carboxylate has a molecular weight of 555.58 g/mol, XLogP of 0.96, 2 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(3-carbamoyl-4,4a,6,7-tetrahydroxy-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-yl)piperazine-1-carboxylate is sourced from PubChem (CID 177229432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).