(12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(pyrrol-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C26H27N3O7 — CID 54721528

IUPAC(12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(pyrrol-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1cc(Cn2cccc2)c(O)c2c1CC1CC3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C26H27N3O7/c1-28(2)16-9-13(11-29-5-3-4-6-29)21(31)19-15(16)8-12-7-14-10-17(30)20(25(27)35)24(34)26(14,36)23(33)18(12)22(19)32/h3-6,9,12,14,31-32,34,36H,7-8,10-11H2,1-2H3,(H2,27,35)/t12?,14?,26-/m0/s1
InChIKeyRUTPVPAVSCYXAO-JGUWLOPCSA-N
MW493.52 g/mol
LogP1.34
Rot. Bonds4

About (12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(pyrrol-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(pyrrol-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54721528) has the molecular formula C26H27N3O7 and a molecular weight of 493.52 g/mol. Its IUPAC name is (12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(pyrrol-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(pyrrol-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54721528
Molecular FormulaC26H27N3O7
Molecular Weight493.52 g/mol
Exact Mass493.18
IUPAC Name(12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(pyrrol-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1cc(Cn2cccc2)c(O)c2c1CC1CC3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C26H27N3O7/c1-28(2)16-9-13(11-29-5-3-4-6-29)21(31)19-15(16)8-12-7-14-10-17(30)20(25(27)35)24(34)26(14,36)23(33)18(12)22(19)32/h3-6,9,12,14,31-32,34,36H,7-8,10-11H2,1-2H3,(H2,27,35)/t12?,14?,26-/m0/s1
InChIKeyRUTPVPAVSCYXAO-JGUWLOPCSA-N
XLogP1.34
TPSA166.32 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 51.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(pyrrol-1-ylmethyl)-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

Frequently Asked Questions

What is the IUPAC name of (12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(pyrrol-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(pyrrol-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54721528) is (12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(pyrrol-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(pyrrol-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(pyrrol-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(Cn2cccc2)c(O)c2c1CC1CC3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.
What is the InChIKey of (12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(pyrrol-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is RUTPVPAVSCYXAO-JGUWLOPCSA-N. The full InChI is InChI=1S/C26H27N3O7/c1-28(2)16-9-13(11-29-5-3-4-6-29)21(31)19-15(16)8-12-7-14-10-17(30)20(25(27)35)24(34)26(14,36)23(33)18(12)22(19)32/h3-6,9,12,14,31-32,34,36H,7-8,10-11H2,1-2H3,(H2,27,35)/t12?,14?,26-/m0/s1.
What are the key properties of (12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(pyrrol-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(pyrrol-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 493.52 g/mol, XLogP of 1.34, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(pyrrol-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54721528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).