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

C26H28N2O7 — CID 54680246

IUPAC(4S,12aR)-7-(cyclobutylidenemethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(C=C5CCC5)c4CC3CC12
InChIInChI=1S/C26H28N2O7/c1-28(2)20-15-10-13-9-14-12(8-11-4-3-5-11)6-7-16(29)18(14)21(30)17(13)23(32)26(15,35)24(33)19(22(20)31)25(27)34/h6-8,13,15,20,29-30,33,35H,3-5,9-10H2,1-2H3,(H2,27,34)/t13?,15?,20-,26-/m0/s1
InChIKeyYATJTDBBMMTYAZ-LLDHDTHXSA-N
MW480.52 g/mol
LogP1.53
Rot. Bonds3

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

(4S,12aR)-7-(cyclobutylidenemethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54680246) has the molecular formula C26H28N2O7 and a molecular weight of 480.52 g/mol. Its IUPAC name is (4S,12aR)-7-(cyclobutylidenemethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,12aR)-7-(cyclobutylidenemethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54680246
Molecular FormulaC26H28N2O7
Molecular Weight480.52 g/mol
Exact Mass480.19
IUPAC Name(4S,12aR)-7-(cyclobutylidenemethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(C=C5CCC5)c4CC3CC12
InChIInChI=1S/C26H28N2O7/c1-28(2)20-15-10-13-9-14-12(8-11-4-3-5-11)6-7-16(29)18(14)21(30)17(13)23(32)26(15,35)24(33)19(22(20)31)25(27)34/h6-8,13,15,20,29-30,33,35H,3-5,9-10H2,1-2H3,(H2,27,34)/t13?,15?,20-,26-/m0/s1
InChIKeyYATJTDBBMMTYAZ-LLDHDTHXSA-N
XLogP1.53
TPSA161.39 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 51.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S,12aR)-7-(cyclobutylidenemethyl)-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,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(E)-3-(methylamino)prop-1-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 90196709
4-(dimethylamino)-7-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54691984
(4R,4aR,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(E)-2-(4-hydroxyphenyl)ethenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137475950
(4R,4aS,5aR,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(E)-2-(4-methylphenyl)ethenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476250
(4R,4aR,5aS,12aS)-7-[(E)-2-(4-bromophenyl)ethenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58461272
(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
(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
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(E)-3-(methylideneamino)prop-1-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 149299230
bis((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);oxalic acid
CID 174922378
(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;oxalic acid
CID 137198510
(4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(E)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137475938
(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229804

Frequently Asked Questions

What is the IUPAC name of (4S,12aR)-7-(cyclobutylidenemethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,12aR)-7-(cyclobutylidenemethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54680246) is (4S,12aR)-7-(cyclobutylidenemethyl)-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 (4S,12aR)-7-(cyclobutylidenemethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,12aR)-7-(cyclobutylidenemethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide 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=C5CCC5)c4CC3CC12.
What is the InChIKey of (4S,12aR)-7-(cyclobutylidenemethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is YATJTDBBMMTYAZ-LLDHDTHXSA-N. The full InChI is InChI=1S/C26H28N2O7/c1-28(2)20-15-10-13-9-14-12(8-11-4-3-5-11)6-7-16(29)18(14)21(30)17(13)23(32)26(15,35)24(33)19(22(20)31)25(27)34/h6-8,13,15,20,29-30,33,35H,3-5,9-10H2,1-2H3,(H2,27,34)/t13?,15?,20-,26-/m0/s1.
What are the key properties of (4S,12aR)-7-(cyclobutylidenemethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,12aR)-7-(cyclobutylidenemethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 480.52 g/mol, XLogP of 1.53, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12aR)-7-(cyclobutylidenemethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54680246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).