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

C31H28N4O9 — CID 10054307

IUPACN-[4-[(6aR,10R,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide
SMILESCN(C)[C@H]1C(=O)C(C(N)=O)C(=O)[C@]2(O)C(=O)C3C(=O)c4c(O)ccc(-c5ccc(NC(=O)c6ccno6)cc5)c4C[C@@H]3C[C@H]12
InChIInChI=1S/C31H28N4O9/c1-35(2)24-18-12-14-11-17-16(13-3-5-15(6-4-13)34-30(42)20-9-10-33-44-20)7-8-19(36)22(17)25(37)21(14)27(39)31(18,43)28(40)23(26(24)38)29(32)41/h3-10,14,18,21,23-24,36,43H,11-12H2,1-2H3,(H2,32,41)(H,34,42)/t14-,18-,21?,23?,24-,31-/m1/s1
InChIKeyMLEGQPQWMSCNOH-LJGFWTHMSA-N
MW600.58 g/mol
LogP0.77
Rot. Bonds5

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

N-[4-[(6aR,10R,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-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 10054307) has the molecular formula C31H28N4O9 and a molecular weight of 600.58 g/mol. Its IUPAC name is N-[4-[(6aR,10R,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-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-[4-[(6aR,10R,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide
PubChem CID10054307
Molecular FormulaC31H28N4O9
Molecular Weight600.58 g/mol
Exact Mass600.19
IUPAC NameN-[4-[(6aR,10R,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide
SMILESCN(C)[C@H]1C(=O)C(C(N)=O)C(=O)[C@]2(O)C(=O)C3C(=O)c4c(O)ccc(-c5ccc(NC(=O)c6ccno6)cc5)c4C[C@@H]3C[C@H]12
InChIInChI=1S/C31H28N4O9/c1-35(2)24-18-12-14-11-17-16(13-3-5-15(6-4-13)34-30(42)20-9-10-33-44-20)7-8-19(36)22(17)25(37)21(14)27(39)31(18,43)28(40)23(26(24)38)29(32)41/h3-10,14,18,21,23-24,36,43H,11-12H2,1-2H3,(H2,32,41)(H,34,42)/t14-,18-,21?,23?,24-,31-/m1/s1
InChIKeyMLEGQPQWMSCNOH-LJGFWTHMSA-N
XLogP0.77
TPSA210.20 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.58
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[4-[(6aR,10R,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-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

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Related Compounds

N-[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]pyridine-3-carboxamide
CID 91080764
N-[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 91088528
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;5-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide
CID 156118839
(4S,4aS,5aR,12aR)-7-(4-acetamidophenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-[(2-methoxyacetyl)amino]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-[(2,2,2-trifluoroethylamino)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-[2-(1,2-oxazol-5-yl)-2-oxoethyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 161334250
N-[[(5aS,6aR,7R,10aR)-9-carbamoyl-4-(2-cyclohexylethyl)-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]pyridine-3-carboxamide
CID 10078086
N-[[(5aR,6aS,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]-1,2-oxazole-5-carboxamide
CID 10188481
N-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4-(2-cyclohexylethyl)-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]pyridine-3-carboxamide
CID 10211740
N-[3-[(6aR,10R,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide
CID 54684155
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
N-[4-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide
CID 54692103
N-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-1,2-oxazole-5-carboxamide
CID 54692104
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]-1,2-oxazole-5-carboxamide
CID 54719252

Frequently Asked Questions

What is the IUPAC name of N-[4-[(6aR,10R,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-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-[4-[(6aR,10R,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide (CID 10054307) is N-[4-[(6aR,10R,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-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-[4-[(6aR,10R,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-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-[4-[(6aR,10R,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide is CN(C)[C@H]1C(=O)C(C(N)=O)C(=O)[C@]2(O)C(=O)C3C(=O)c4c(O)ccc(-c5ccc(NC(=O)c6ccno6)cc5)c4C[C@@H]3C[C@H]12.
What is the InChIKey of N-[4-[(6aR,10R,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-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 MLEGQPQWMSCNOH-LJGFWTHMSA-N. The full InChI is InChI=1S/C31H28N4O9/c1-35(2)24-18-12-14-11-17-16(13-3-5-15(6-4-13)34-30(42)20-9-10-33-44-20)7-8-19(36)22(17)25(37)21(14)27(39)31(18,43)28(40)23(26(24)38)29(32)41/h3-10,14,18,21,23-24,36,43H,11-12H2,1-2H3,(H2,32,41)(H,34,42)/t14-,18-,21?,23?,24-,31-/m1/s1.
What are the key properties of N-[4-[(6aR,10R,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide?
N-[4-[(6aR,10R,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-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 600.58 g/mol, XLogP of 0.77, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6aR,10R,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-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 10054307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).