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

C25H24N4O9 — CID 54719253

IUPACN-[9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1,2-oxazole-5-carboxamide
SMILESCN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(ccc(NC(=O)c5ccno5)c4O)CC3CC12
InChIInChI=1S/C25H24N4O9/c1-29(2)17-11-8-10-7-9-3-4-12(28-24(36)13-5-6-27-38-13)18(30)14(9)19(31)15(10)21(33)25(11,37)22(34)16(20(17)32)23(26)35/h3-6,10-11,17,30-31,34,37H,7-8H2,1-2H3,(H2,26,35)(H,28,36)
InChIKeyWJWSRYCYTZXXMJ-UHFFFAOYSA-N
MW524.49 g/mol
LogP0.20
Rot. Bonds4

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

N-[9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1,2-oxazole-5-carboxamide (PubChem CID 54719253) has the molecular formula C25H24N4O9 and a molecular weight of 524.49 g/mol. Its IUPAC name is N-[9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1,2-oxazole-5-carboxamide
PubChem CID54719253
Molecular FormulaC25H24N4O9
Molecular Weight524.49 g/mol
Exact Mass524.15
IUPAC NameN-[9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1,2-oxazole-5-carboxamide
SMILESCN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(ccc(NC(=O)c5ccno5)c4O)CC3CC12
InChIInChI=1S/C25H24N4O9/c1-29(2)17-11-8-10-7-9-3-4-12(28-24(36)13-5-6-27-38-13)18(30)14(9)19(31)15(10)21(33)25(11,37)22(34)16(20(17)32)23(26)35/h3-6,10-11,17,30-31,34,37H,7-8H2,1-2H3,(H2,26,35)(H,28,36)
InChIKeyWJWSRYCYTZXXMJ-UHFFFAOYSA-N
XLogP0.20
TPSA216.52 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500524.49
LogP ≤ 50.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1,2-oxazole-5-carboxamide (CID 54719253) is N-[9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1,2-oxazole-5-carboxamide is CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(ccc(NC(=O)c5ccno5)c4O)CC3CC12.
What is the InChIKey of N-[9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1,2-oxazole-5-carboxamide?
The InChIKey is WJWSRYCYTZXXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O9/c1-29(2)17-11-8-10-7-9-3-4-12(28-24(36)13-5-6-27-38-13)18(30)14(9)19(31)15(10)21(33)25(11,37)22(34)16(20(17)32)23(26)35/h3-6,10-11,17,30-31,34,37H,7-8H2,1-2H3,(H2,26,35)(H,28,36).
What are the key properties of N-[9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1,2-oxazole-5-carboxamide?
N-[9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1,2-oxazole-5-carboxamide has a molecular weight of 524.49 g/mol, XLogP of 0.20, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 54719253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).