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

C25H25N3O7 — CID 59603244

IUPAC(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1H-pyrrol-2-yl)-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(-c5ccc[nH]5)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C25H25N3O7/c1-28(2)19-13-9-10-8-12-11(14-4-3-7-27-14)5-6-15(29)17(12)20(30)16(10)22(32)25(13,35)23(33)18(21(19)31)24(26)34/h3-7,10,13,19,27,29-30,33,35H,8-9H2,1-2H3,(H2,26,34)/t10-,13-,19-,25-/m0/s1
InChIKeyCSLDAWSEPSLXEH-PSXFXCRWSA-N
MW479.49 g/mol
LogP0.96
Rot. Bonds3

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

(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1H-pyrrol-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 59603244) has the molecular formula C25H25N3O7 and a molecular weight of 479.49 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1H-pyrrol-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1H-pyrrol-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID59603244
Molecular FormulaC25H25N3O7
Molecular Weight479.49 g/mol
Exact Mass479.17
IUPAC Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1H-pyrrol-2-yl)-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(-c5ccc[nH]5)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C25H25N3O7/c1-28(2)19-13-9-10-8-12-11(14-4-3-7-27-14)5-6-15(29)17(12)20(30)16(10)22(32)25(13,35)23(33)18(21(19)31)24(26)34/h3-7,10,13,19,27,29-30,33,35H,8-9H2,1-2H3,(H2,26,34)/t10-,13-,19-,25-/m0/s1
InChIKeyCSLDAWSEPSLXEH-PSXFXCRWSA-N
XLogP0.96
TPSA177.18 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.49
LogP ≤ 50.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1H-pyrrol-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1H-pyrrol-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 59603244) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1H-pyrrol-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1H-pyrrol-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1H-pyrrol-2-yl)-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(-c5ccc[nH]5)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1H-pyrrol-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is CSLDAWSEPSLXEH-PSXFXCRWSA-N. The full InChI is InChI=1S/C25H25N3O7/c1-28(2)19-13-9-10-8-12-11(14-4-3-7-27-14)5-6-15(29)17(12)20(30)16(10)22(32)25(13,35)23(33)18(21(19)31)24(26)34/h3-7,10,13,19,27,29-30,33,35H,8-9H2,1-2H3,(H2,26,34)/t10-,13-,19-,25-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1H-pyrrol-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1H-pyrrol-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 479.49 g/mol, XLogP of 0.96, 3 rotatable bonds, 6 hydrogen bond donors, and 8 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-(1H-pyrrol-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 59603244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).