(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-2-ylethynyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride

C28H26ClN3O7 — CID 54737262

IUPAC(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-2-ylethynyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(C#Cc5ccccn5)c4C[C@H]3C[C@@H]12.Cl
InChIInChI=1S/C28H25N3O7.ClH/c1-31(2)22-17-12-14-11-16-13(6-8-15-5-3-4-10-30-15)7-9-18(32)20(16)23(33)19(14)25(35)28(17,38)26(36)21(24(22)34)27(29)37;/h3-5,7,9-10,14,17,22,32-33,36,38H,11-12H2,1-2H3,(H2,29,37);1H/t14-,17-,22-,28-;/m0./s1
InChIKeyVMTCYQZCOLBIFD-XPERXWFOSA-N
MW551.98 g/mol
LogP1.18
Rot. Bonds2

About (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-2-ylethynyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride

(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-2-ylethynyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride (PubChem CID 54737262) has the molecular formula C28H26ClN3O7 and a molecular weight of 551.98 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-2-ylethynyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-2-ylethynyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
PubChem CID54737262
Molecular FormulaC28H26ClN3O7
Molecular Weight551.98 g/mol
Exact Mass551.15
IUPAC Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-2-ylethynyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(C#Cc5ccccn5)c4C[C@H]3C[C@@H]12.Cl
InChIInChI=1S/C28H25N3O7.ClH/c1-31(2)22-17-12-14-11-16-13(6-8-15-5-3-4-10-30-15)7-9-18(32)20(16)23(33)19(14)25(35)28(17,38)26(36)21(24(22)34)27(29)37;/h3-5,7,9-10,14,17,22,32-33,36,38H,11-12H2,1-2H3,(H2,29,37);1H/t14-,17-,22-,28-;/m0./s1
InChIKeyVMTCYQZCOLBIFD-XPERXWFOSA-N
XLogP1.18
TPSA174.28 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.98
LogP ≤ 51.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-2-ylethynyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride 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 (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-2-ylethynyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride?
The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-2-ylethynyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride (CID 54737262) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-2-ylethynyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride.
What is the SMILES notation for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-2-ylethynyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride?
The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-2-ylethynyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(C#Cc5ccccn5)c4C[C@H]3C[C@@H]12.Cl.
What is the InChIKey of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-2-ylethynyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride?
The InChIKey is VMTCYQZCOLBIFD-XPERXWFOSA-N. The full InChI is InChI=1S/C28H25N3O7.ClH/c1-31(2)22-17-12-14-11-16-13(6-8-15-5-3-4-10-30-15)7-9-18(32)20(16)23(33)19(14)25(35)28(17,38)26(36)21(24(22)34)27(29)37;/h3-5,7,9-10,14,17,22,32-33,36,38H,11-12H2,1-2H3,(H2,29,37);1H/t14-,17-,22-,28-;/m0./s1.
What are the key properties of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-2-ylethynyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride?
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-2-ylethynyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride has a molecular weight of 551.98 g/mol, XLogP of 1.18, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-2-ylethynyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride is sourced from PubChem (CID 54737262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).