(4-bromophenyl) 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

C31H33BrN4O9 — CID 54681096

About (4-bromophenyl) 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

(4-bromophenyl) 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 54681096) has the molecular formula C31H33BrN4O9 and a molecular weight of 685.53 g/mol. Its IUPAC name is (4-bromophenyl) 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: (4-bromophenyl) 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: 54681096
• Molecular Formula: C31H33BrN4O9
• Molecular Weight: 685.53 g/mol
• Exact Mass: 684.14
• IUPAC Name: (4-bromophenyl) 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: CN(C)c1cc(CNC(=O)Oc2ccc(Br)cc2)c(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O
• InChI: InChI=1S/C31H33BrN4O9/c1-35(2)19-11-14(12-34-30(43)45-16-7-5-15(32)6-8-16)24(37)21-17(19)9-13-10-18-23(36(3)4)26(39)22(29(33)42)28(41)31(18,44)27(40)20(13)25(21)38/h5-8,11,13,18,23,37-38,41,44H,9-10,12H2,1-4H3,(H2,33,42)(H,34,43)
• InChIKey: CHVIDBJYYYGRDL-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 202.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	685.53
LogP ≤ 5	2.08
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': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) 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 (4-bromophenyl) 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 54681096) is (4-bromophenyl) 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 (4-bromophenyl) 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 (4-bromophenyl) 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 CN(C)c1cc(CNC(=O)Oc2ccc(Br)cc2)c(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O.

What is the InChIKey of (4-bromophenyl) 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 CHVIDBJYYYGRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33BrN4O9/c1-35(2)19-11-14(12-34-30(43)45-16-7-5-15(32)6-8-16)24(37)21-17(19)9-13-10-18-23(36(3)4)26(39)22(29(33)42)28(41)31(18,44)27(40)20(13)25(21)38/h5-8,11,13,18,23,37-38,41,44H,9-10,12H2,1-4H3,(H2,33,42)(H,34,43).

What are the key properties of (4-bromophenyl) 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?

(4-bromophenyl) 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 685.53 g/mol, XLogP of 2.08, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4-bromophenyl) 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 54681096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).