(4S,4aR,5S,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;pyridine-4-carbohydrazide

C28H31N5O10 — CID 54692949

IUPAC(4S,4aR,5S,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;pyridine-4-carbohydrazide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)C3[C@H](O)[C@@H]12.NNC(=O)c1ccncc1
InChIInChI=1S/C22H24N2O9.C6H7N3O/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;7-9-6(10)5-1-3-8-4-2-5/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31);1-4H,7H2,(H,9,10)/t12?,13-,14+,17+,21-,22+;/m1./s1
InChIKeyPMGGTKSMGBNJBD-MMNGPABASA-N
MW597.58 g/mol
LogP-1.72
Rot. Bonds3

About (4S,4aR,5S,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;pyridine-4-carbohydrazide

(4S,4aR,5S,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;pyridine-4-carbohydrazide (PubChem CID 54692949) has the molecular formula C28H31N5O10 and a molecular weight of 597.58 g/mol. Its IUPAC name is (4S,4aR,5S,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;pyridine-4-carbohydrazide.

Molecular Properties

Compound Name(4S,4aR,5S,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;pyridine-4-carbohydrazide
PubChem CID54692949
Molecular FormulaC28H31N5O10
Molecular Weight597.58 g/mol
Exact Mass597.21
IUPAC Name(4S,4aR,5S,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;pyridine-4-carbohydrazide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)C3[C@H](O)[C@@H]12.NNC(=O)c1ccncc1
InChIInChI=1S/C22H24N2O9.C6H7N3O/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;7-9-6(10)5-1-3-8-4-2-5/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31);1-4H,7H2,(H,9,10)/t12?,13-,14+,17+,21-,22+;/m1./s1
InChIKeyPMGGTKSMGBNJBD-MMNGPABASA-N
XLogP-1.72
TPSA269.86 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500597.58
LogP ≤ 5-1.72
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4S,4aR,5S,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;pyridine-4-carbohydrazide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5S,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;pyridine-4-carbohydrazide?
The IUPAC name of (4S,4aR,5S,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;pyridine-4-carbohydrazide (CID 54692949) is (4S,4aR,5S,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;pyridine-4-carbohydrazide.
What is the SMILES notation for (4S,4aR,5S,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;pyridine-4-carbohydrazide?
The canonical SMILES for (4S,4aR,5S,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;pyridine-4-carbohydrazide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)C3[C@H](O)[C@@H]12.NNC(=O)c1ccncc1.
What is the InChIKey of (4S,4aR,5S,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;pyridine-4-carbohydrazide?
The InChIKey is PMGGTKSMGBNJBD-MMNGPABASA-N. The full InChI is InChI=1S/C22H24N2O9.C6H7N3O/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;7-9-6(10)5-1-3-8-4-2-5/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31);1-4H,7H2,(H,9,10)/t12?,13-,14+,17+,21-,22+;/m1./s1.
What are the key properties of (4S,4aR,5S,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;pyridine-4-carbohydrazide?
(4S,4aR,5S,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;pyridine-4-carbohydrazide has a molecular weight of 597.58 g/mol, XLogP of -1.72, 3 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,5S,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;pyridine-4-carbohydrazide is sourced from PubChem (CID 54692949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).