(4R,4aS,5aS,12aR)-7-but-1-ynyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C25H26N2O7 — CID 58461351

IUPAC(4R,4aS,5aS,12aR)-7-but-1-ynyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCC#Cc1ccc(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
InChIInChI=1S/C25H26N2O7/c1-4-5-6-11-7-8-15(28)17-13(11)9-12-10-14-19(27(2)3)21(30)18(24(26)33)23(32)25(14,34)22(31)16(12)20(17)29/h7-8,12,14,19,28-29,32,34H,4,9-10H2,1-3H3,(H2,26,33)/t12-,14+,19-,25+/m1/s1
InChIKeyAFNRACKWMMAXJB-BEGSHWABSA-N
MW466.49 g/mol
LogP0.73
Rot. Bonds2

About (4R,4aS,5aS,12aR)-7-but-1-ynyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4R,4aS,5aS,12aR)-7-but-1-ynyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58461351) has the molecular formula C25H26N2O7 and a molecular weight of 466.49 g/mol. Its IUPAC name is (4R,4aS,5aS,12aR)-7-but-1-ynyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4R,4aS,5aS,12aR)-7-but-1-ynyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID58461351
Molecular FormulaC25H26N2O7
Molecular Weight466.49 g/mol
Exact Mass466.17
IUPAC Name(4R,4aS,5aS,12aR)-7-but-1-ynyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCC#Cc1ccc(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
InChIInChI=1S/C25H26N2O7/c1-4-5-6-11-7-8-15(28)17-13(11)9-12-10-14-19(27(2)3)21(30)18(24(26)33)23(32)25(14,34)22(31)16(12)20(17)29/h7-8,12,14,19,28-29,32,34H,4,9-10H2,1-3H3,(H2,26,33)/t12-,14+,19-,25+/m1/s1
InChIKeyAFNRACKWMMAXJB-BEGSHWABSA-N
XLogP0.73
TPSA161.39 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 50.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4R,4aS,5aS,12aR)-7-but-1-ynyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S,4aR,5aR,12aS)-4-(dimethylamino)-7-hex-1-ynyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476180
3-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-ynoic acid
CID 54691894
(4R,4aS,5aS,12aR)-7-(5-cyanopent-1-ynyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137475742
(4R,4aR,5aS,12aS)-4-(dimethylamino)-7-[2-(3-ethylphenyl)ethynyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59984309
4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-(3-hydroxyphenyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54691932
4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-(4-methoxyphenyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54691938
(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;ethanol
CID 131742429
(4S,4aS,5aR,12aR)-9-but-1-ynyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58676822
(4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54749604
(4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 118886260
7-[2-(4-acetamidophenyl)ethynyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54692031
7-(aminomethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54680933

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,5aS,12aR)-7-but-1-ynyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4R,4aS,5aS,12aR)-7-but-1-ynyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58461351) is (4R,4aS,5aS,12aR)-7-but-1-ynyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4R,4aS,5aS,12aR)-7-but-1-ynyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4R,4aS,5aS,12aR)-7-but-1-ynyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCC#Cc1ccc(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.
What is the InChIKey of (4R,4aS,5aS,12aR)-7-but-1-ynyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is AFNRACKWMMAXJB-BEGSHWABSA-N. The full InChI is InChI=1S/C25H26N2O7/c1-4-5-6-11-7-8-15(28)17-13(11)9-12-10-14-19(27(2)3)21(30)18(24(26)33)23(32)25(14,34)22(31)16(12)20(17)29/h7-8,12,14,19,28-29,32,34H,4,9-10H2,1-3H3,(H2,26,33)/t12-,14+,19-,25+/m1/s1.
What are the key properties of (4R,4aS,5aS,12aR)-7-but-1-ynyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4R,4aS,5aS,12aR)-7-but-1-ynyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 466.49 g/mol, XLogP of 0.73, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,5aS,12aR)-7-but-1-ynyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58461351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).