methyl 3-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-5-(1,2-oxazole-5-carbonylamino)benzoate

C33H30N4O11 — CID 54692099

IUPACmethyl 3-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-5-(1,2-oxazole-5-carbonylamino)benzoate
SMILESCOC(=O)c1cc(NC(=O)c2ccno2)cc(-c2ccc(O)c3c2CC2CC4C(N(C)C)C(=O)C(C(N)=O)=C(O)C4(O)C(=O)C2=C3O)c1
InChIInChI=1S/C33H30N4O11/c1-37(2)25-19-12-14-11-18-17(13-8-15(32(45)47-3)10-16(9-13)36-31(44)21-6-7-35-48-21)4-5-20(38)23(18)26(39)22(14)28(41)33(19,46)29(42)24(27(25)40)30(34)43/h4-10,14,19,25,38-39,42,46H,11-12H2,1-3H3,(H2,34,43)(H,36,44)
InChIKeyMENXNWKIIQRQQR-UHFFFAOYSA-N
MW658.62 g/mol
LogP1.66
Rot. Bonds6

About methyl 3-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-5-(1,2-oxazole-5-carbonylamino)benzoate

methyl 3-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-5-(1,2-oxazole-5-carbonylamino)benzoate (PubChem CID 54692099) has the molecular formula C33H30N4O11 and a molecular weight of 658.62 g/mol. Its IUPAC name is methyl 3-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-5-(1,2-oxazole-5-carbonylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-5-(1,2-oxazole-5-carbonylamino)benzoate
PubChem CID54692099
Molecular FormulaC33H30N4O11
Molecular Weight658.62 g/mol
Exact Mass658.19
IUPAC Namemethyl 3-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-5-(1,2-oxazole-5-carbonylamino)benzoate
SMILESCOC(=O)c1cc(NC(=O)c2ccno2)cc(-c2ccc(O)c3c2CC2CC4C(N(C)C)C(=O)C(C(N)=O)=C(O)C4(O)C(=O)C2=C3O)c1
InChIInChI=1S/C33H30N4O11/c1-37(2)25-19-12-14-11-18-17(13-8-15(32(45)47-3)10-16(9-13)36-31(44)21-6-7-35-48-21)4-5-20(38)23(18)26(39)22(14)28(41)33(19,46)29(42)24(27(25)40)30(34)43/h4-10,14,19,25,38-39,42,46H,11-12H2,1-3H3,(H2,34,43)(H,36,44)
InChIKeyMENXNWKIIQRQQR-UHFFFAOYSA-N
XLogP1.66
TPSA242.82 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500658.62
LogP ≤ 51.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl 3-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-5-(1,2-oxazole-5-carbonylamino)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-5-(1,2-oxazole-5-carbonylamino)benzoate?
The IUPAC name of methyl 3-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-5-(1,2-oxazole-5-carbonylamino)benzoate (CID 54692099) is methyl 3-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-5-(1,2-oxazole-5-carbonylamino)benzoate.
What is the SMILES notation for methyl 3-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-5-(1,2-oxazole-5-carbonylamino)benzoate?
The canonical SMILES for methyl 3-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-5-(1,2-oxazole-5-carbonylamino)benzoate is COC(=O)c1cc(NC(=O)c2ccno2)cc(-c2ccc(O)c3c2CC2CC4C(N(C)C)C(=O)C(C(N)=O)=C(O)C4(O)C(=O)C2=C3O)c1.
What is the InChIKey of methyl 3-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-5-(1,2-oxazole-5-carbonylamino)benzoate?
The InChIKey is MENXNWKIIQRQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4O11/c1-37(2)25-19-12-14-11-18-17(13-8-15(32(45)47-3)10-16(9-13)36-31(44)21-6-7-35-48-21)4-5-20(38)23(18)26(39)22(14)28(41)33(19,46)29(42)24(27(25)40)30(34)43/h4-10,14,19,25,38-39,42,46H,11-12H2,1-3H3,(H2,34,43)(H,36,44).
What are the key properties of methyl 3-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-5-(1,2-oxazole-5-carbonylamino)benzoate?
methyl 3-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-5-(1,2-oxazole-5-carbonylamino)benzoate has a molecular weight of 658.62 g/mol, XLogP of 1.66, 6 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-5-(1,2-oxazole-5-carbonylamino)benzoate is sourced from PubChem (CID 54692099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).