(4R,4aR,5aR)-4-amino-1,10,11-trihydroxy-3,12-dioxo-7-(4-propan-2-yltriazol-1-yl)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

C24H25N5O6 — CID 177229186

IUPAC(4R,4aR,5aR)-4-amino-1,10,11-trihydroxy-3,12-dioxo-7-(4-propan-2-yltriazol-1-yl)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
SMILESCC(C)c1cn(-c2ccc(O)c3c2C[C@H]2C[C@@H]4C(C(=O)C2=C3O)C(O)=C(C(N)=O)C(=O)[C@@H]4N)nn1
InChIInChI=1S/C24H25N5O6/c1-8(2)12-7-29(28-27-12)13-3-4-14(30)16-10(13)5-9-6-11-17(21(32)15(9)20(16)31)22(33)18(24(26)35)23(34)19(11)25/h3-4,7-9,11,17,19,30-31,33H,5-6,25H2,1-2H3,(H2,26,35)/t9-,11+,17?,19+/m0/s1
InChIKeyASTNKCIUWQMUSM-MQCWVASXSA-N
MW479.49 g/mol
LogP0.95
Rot. Bonds3

About (4R,4aR,5aR)-4-amino-1,10,11-trihydroxy-3,12-dioxo-7-(4-propan-2-yltriazol-1-yl)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

(4R,4aR,5aR)-4-amino-1,10,11-trihydroxy-3,12-dioxo-7-(4-propan-2-yltriazol-1-yl)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (PubChem CID 177229186) has the molecular formula C24H25N5O6 and a molecular weight of 479.49 g/mol. Its IUPAC name is (4R,4aR,5aR)-4-amino-1,10,11-trihydroxy-3,12-dioxo-7-(4-propan-2-yltriazol-1-yl)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4R,4aR,5aR)-4-amino-1,10,11-trihydroxy-3,12-dioxo-7-(4-propan-2-yltriazol-1-yl)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
PubChem CID177229186
Molecular FormulaC24H25N5O6
Molecular Weight479.49 g/mol
Exact Mass479.18
IUPAC Name(4R,4aR,5aR)-4-amino-1,10,11-trihydroxy-3,12-dioxo-7-(4-propan-2-yltriazol-1-yl)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
SMILESCC(C)c1cn(-c2ccc(O)c3c2C[C@H]2C[C@@H]4C(C(=O)C2=C3O)C(O)=C(C(N)=O)C(=O)[C@@H]4N)nn1
InChIInChI=1S/C24H25N5O6/c1-8(2)12-7-29(28-27-12)13-3-4-14(30)16-10(13)5-9-6-11-17(21(32)15(9)20(16)31)22(33)18(24(26)35)23(34)19(11)25/h3-4,7-9,11,17,19,30-31,33H,5-6,25H2,1-2H3,(H2,26,35)/t9-,11+,17?,19+/m0/s1
InChIKeyASTNKCIUWQMUSM-MQCWVASXSA-N
XLogP0.95
TPSA194.65 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 50.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4R,4aR,5aR)-4-amino-1,10,11-trihydroxy-3,12-dioxo-7-(4-propan-2-yltriazol-1-yl)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

1,10,11,12-tetrahydroxy-4-morpholin-4-yl-3-oxo-7-(4-propan-2-yltriazol-1-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229171
(4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 59037002
1,10,11-trihydroxy-7-[(E)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 136949856
4-amino-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229558
(4aS,5aR)-1,10,11,12-tetrahydroxy-3-oxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229387
(4aS,5aR,12aR)-4-amino-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(4-propan-2-yl-1,3-oxazol-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229758
(4S)-7-(3-acetamidopropanoyl)-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 145496359
N-[4-[(10S)-8-carbamoyl-10-(dimethylamino)-4,5,9-trihydroxy-6,7-dioxo-6a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 89278684
(4S)-7-[(4-cyanopiperidin-1-yl)methyl]-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 70796666
(4S,4aR,5aR)-4-(dimethylamino)-7-(2-ethyl-5-formylphenyl)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 89074557
(4S)-7-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 70790686
(4aS,5aR)-1,10,11-trihydroxy-7-[2-(4-methylphenyl)ethyl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 163555865

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,5aR)-4-amino-1,10,11-trihydroxy-3,12-dioxo-7-(4-propan-2-yltriazol-1-yl)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4R,4aR,5aR)-4-amino-1,10,11-trihydroxy-3,12-dioxo-7-(4-propan-2-yltriazol-1-yl)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (CID 177229186) is (4R,4aR,5aR)-4-amino-1,10,11-trihydroxy-3,12-dioxo-7-(4-propan-2-yltriazol-1-yl)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4R,4aR,5aR)-4-amino-1,10,11-trihydroxy-3,12-dioxo-7-(4-propan-2-yltriazol-1-yl)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4R,4aR,5aR)-4-amino-1,10,11-trihydroxy-3,12-dioxo-7-(4-propan-2-yltriazol-1-yl)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is CC(C)c1cn(-c2ccc(O)c3c2C[C@H]2C[C@@H]4C(C(=O)C2=C3O)C(O)=C(C(N)=O)C(=O)[C@@H]4N)nn1.
What is the InChIKey of (4R,4aR,5aR)-4-amino-1,10,11-trihydroxy-3,12-dioxo-7-(4-propan-2-yltriazol-1-yl)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The InChIKey is ASTNKCIUWQMUSM-MQCWVASXSA-N. The full InChI is InChI=1S/C24H25N5O6/c1-8(2)12-7-29(28-27-12)13-3-4-14(30)16-10(13)5-9-6-11-17(21(32)15(9)20(16)31)22(33)18(24(26)35)23(34)19(11)25/h3-4,7-9,11,17,19,30-31,33H,5-6,25H2,1-2H3,(H2,26,35)/t9-,11+,17?,19+/m0/s1.
What are the key properties of (4R,4aR,5aR)-4-amino-1,10,11-trihydroxy-3,12-dioxo-7-(4-propan-2-yltriazol-1-yl)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
(4R,4aR,5aR)-4-amino-1,10,11-trihydroxy-3,12-dioxo-7-(4-propan-2-yltriazol-1-yl)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide has a molecular weight of 479.49 g/mol, XLogP of 0.95, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,5aR)-4-amino-1,10,11-trihydroxy-3,12-dioxo-7-(4-propan-2-yltriazol-1-yl)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 177229186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).