(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;pyridine-4-carbohydrazide

C29H34N6O8 — CID 54686365

IUPAC(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;pyridine-4-carbohydrazide
SMILESCN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.NNC(=O)c1ccncc1
InChIInChI=1S/C23H27N3O7.C6H7N3O/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28;7-9-6(10)5-1-3-8-4-2-5/h5-6,9,11,17,27-28,31,33H,7-8H2,1-4H3,(H2,24,32);1-4H,7H2,(H,9,10)/t9-,11-,17-,23-;/m0./s1
InChIKeyHPPCYKWLFXNCDI-VQAITOIOSA-N
MW594.63 g/mol
LogP-0.28
Rot. Bonds4

About (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;pyridine-4-carbohydrazide

(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;pyridine-4-carbohydrazide (PubChem CID 54686365) has the molecular formula C29H34N6O8 and a molecular weight of 594.63 g/mol. Its IUPAC name is (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;pyridine-4-carbohydrazide.

Molecular Properties

Compound Name(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;pyridine-4-carbohydrazide
PubChem CID54686365
Molecular FormulaC29H34N6O8
Molecular Weight594.63 g/mol
Exact Mass594.24
IUPAC Name(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;pyridine-4-carbohydrazide
SMILESCN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.NNC(=O)c1ccncc1
InChIInChI=1S/C23H27N3O7.C6H7N3O/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28;7-9-6(10)5-1-3-8-4-2-5/h5-6,9,11,17,27-28,31,33H,7-8H2,1-4H3,(H2,24,32);1-4H,7H2,(H,9,10)/t9-,11-,17-,23-;/m0./s1
InChIKeyHPPCYKWLFXNCDI-VQAITOIOSA-N
XLogP-0.28
TPSA232.64 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500594.63
LogP ≤ 5-0.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;pyridine-4-carbohydrazide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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;pyridine-4-carbohydrazide?
The IUPAC name of (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;pyridine-4-carbohydrazide (CID 54686365) is (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;pyridine-4-carbohydrazide.
What is the SMILES notation for (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;pyridine-4-carbohydrazide?
The canonical SMILES for (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;pyridine-4-carbohydrazide is CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.NNC(=O)c1ccncc1.
What is the InChIKey of (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;pyridine-4-carbohydrazide?
The InChIKey is HPPCYKWLFXNCDI-VQAITOIOSA-N. The full InChI is InChI=1S/C23H27N3O7.C6H7N3O/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28;7-9-6(10)5-1-3-8-4-2-5/h5-6,9,11,17,27-28,31,33H,7-8H2,1-4H3,(H2,24,32);1-4H,7H2,(H,9,10)/t9-,11-,17-,23-;/m0./s1.
What are the key properties of (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;pyridine-4-carbohydrazide?
(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;pyridine-4-carbohydrazide has a molecular weight of 594.63 g/mol, XLogP of -0.28, 4 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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;pyridine-4-carbohydrazide is sourced from PubChem (CID 54686365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).