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

C31H33N3O10 — CID 54691890

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

2-methoxyethyl N-[4-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]carbamate (PubChem CID 54691890) has the molecular formula C31H33N3O10 and a molecular weight of 607.62 g/mol. Its IUPAC name is 2-methoxyethyl N-[4-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: 2-methoxyethyl N-[4-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]carbamate
• PubChem CID: 54691890
• Molecular Formula: C31H33N3O10
• Molecular Weight: 607.62 g/mol
• Exact Mass: 607.22
• IUPAC Name: 2-methoxyethyl N-[4-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]carbamate
• SMILES: COCCOC(=O)Nc1ccc(-c2ccc(O)c3c2CC2CC4C(N(C)C)C(=O)C(C(N)=O)=C(O)C4(O)C(=O)C2=C3O)cc1
• InChI: InChI=1S/C31H33N3O10/c1-34(2)24-19-13-15-12-18-17(14-4-6-16(7-5-14)33-30(41)44-11-10-43-3)8-9-20(35)22(18)25(36)21(15)27(38)31(19,42)28(39)23(26(24)37)29(32)40/h4-9,15,19,24,35-36,39,42H,10-13H2,1-3H3,(H2,32,40)(H,33,41)
• InChIKey: XPFWRSSKZJAFIO-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 208.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	607.62
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-methoxyethyl N-[4-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]carbamate (CID 54691890) is 2-methoxyethyl N-[4-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]carbamate.

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

The canonical SMILES for 2-methoxyethyl N-[4-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]carbamate is COCCOC(=O)Nc1ccc(-c2ccc(O)c3c2CC2CC4C(N(C)C)C(=O)C(C(N)=O)=C(O)C4(O)C(=O)C2=C3O)cc1.

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

The InChIKey is XPFWRSSKZJAFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O10/c1-34(2)24-19-13-15-12-18-17(14-4-6-16(7-5-14)33-30(41)44-11-10-43-3)8-9-20(35)22(18)25(36)21(15)27(38)31(19,42)28(39)23(26(24)37)29(32)40/h4-9,15,19,24,35-36,39,42H,10-13H2,1-3H3,(H2,32,40)(H,33,41).

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

2-methoxyethyl N-[4-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]carbamate has a molecular weight of 607.62 g/mol, XLogP of 1.83, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl N-[4-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]carbamate is sourced from PubChem (CID 54691890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).