N-[3-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide

C29H23N3O9 — CID 90748777

IUPACN-[3-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide
SMILESNC(=O)C1C(=O)C[C@@H]2C[C@@H]3Cc4c(-c5cccc(NC(=O)c6ccno6)c5)ccc(O)c4C(=O)C3C(=O)[C@]2(O)C1=O
InChIInChI=1S/C29H23N3O9/c30-27(38)23-19(34)11-14-8-13-10-17-16(12-2-1-3-15(9-12)32-28(39)20-6-7-31-41-20)4-5-18(33)22(17)24(35)21(13)25(36)29(14,40)26(23)37/h1-7,9,13-14,21,23,33,40H,8,10-11H2,(H2,30,38)(H,32,39)/t13-,14+,21?,23?,29+/m1/s1
InChIKeyAIBKQORPQVCFRB-UHACDFNDSA-N
MW557.52 g/mol
LogP1.23
Rot. Bonds4

About N-[3-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide

N-[3-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide (PubChem CID 90748777) has the molecular formula C29H23N3O9 and a molecular weight of 557.52 g/mol. Its IUPAC name is N-[3-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide
PubChem CID90748777
Molecular FormulaC29H23N3O9
Molecular Weight557.52 g/mol
Exact Mass557.14
IUPAC NameN-[3-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide
SMILESNC(=O)C1C(=O)C[C@@H]2C[C@@H]3Cc4c(-c5cccc(NC(=O)c6ccno6)c5)ccc(O)c4C(=O)C3C(=O)[C@]2(O)C1=O
InChIInChI=1S/C29H23N3O9/c30-27(38)23-19(34)11-14-8-13-10-17-16(12-2-1-3-15(9-12)32-28(39)20-6-7-31-41-20)4-5-18(33)22(17)24(35)21(13)25(36)29(14,40)26(23)37/h1-7,9,13-14,21,23,33,40H,8,10-11H2,(H2,30,38)(H,32,39)/t13-,14+,21?,23?,29+/m1/s1
InChIKeyAIBKQORPQVCFRB-UHACDFNDSA-N
XLogP1.23
TPSA206.96 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.52
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-[3-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[3-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide (CID 90748777) is N-[3-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[3-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[3-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide is NC(=O)C1C(=O)C[C@@H]2C[C@@H]3Cc4c(-c5cccc(NC(=O)c6ccno6)c5)ccc(O)c4C(=O)C3C(=O)[C@]2(O)C1=O.
What is the InChIKey of N-[3-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide?
The InChIKey is AIBKQORPQVCFRB-UHACDFNDSA-N. The full InChI is InChI=1S/C29H23N3O9/c30-27(38)23-19(34)11-14-8-13-10-17-16(12-2-1-3-15(9-12)32-28(39)20-6-7-31-41-20)4-5-18(33)22(17)24(35)21(13)25(36)29(14,40)26(23)37/h1-7,9,13-14,21,23,33,40H,8,10-11H2,(H2,30,38)(H,32,39)/t13-,14+,21?,23?,29+/m1/s1.
What are the key properties of N-[3-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide?
N-[3-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide has a molecular weight of 557.52 g/mol, XLogP of 1.23, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 90748777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).