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

C26H25N3O7 — CID 54682204

IUPAC(4S,4aS,5aR,6R,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-pyridin-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)cccc4[C@H](c4ccccn4)[C@H]3C[C@@H]12
InChIInChI=1S/C26H25N3O7/c1-29(2)20-13-10-12-16(14-7-3-4-9-28-14)11-6-5-8-15(30)17(11)21(31)18(12)23(33)26(13,36)24(34)19(22(20)32)25(27)35/h3-9,12-13,16,20,30-31,34,36H,10H2,1-2H3,(H2,27,35)/t12-,13+,16+,20+,26+/m1/s1
InChIKeyFHHGIQLQVZATIK-UDOABKDCSA-N
MW491.50 g/mol
LogP0.95
Rot. Bonds3

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

(4S,4aS,5aR,6R,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-pyridin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54682204) has the molecular formula C26H25N3O7 and a molecular weight of 491.50 g/mol. Its IUPAC name is (4S,4aS,5aR,6R,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-pyridin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,6R,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-pyridin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54682204
Molecular FormulaC26H25N3O7
Molecular Weight491.50 g/mol
Exact Mass491.17
IUPAC Name(4S,4aS,5aR,6R,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-pyridin-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)cccc4[C@H](c4ccccn4)[C@H]3C[C@@H]12
InChIInChI=1S/C26H25N3O7/c1-29(2)20-13-10-12-16(14-7-3-4-9-28-14)11-6-5-8-15(30)17(11)21(31)18(12)23(33)26(13,36)24(34)19(22(20)32)25(27)35/h3-9,12-13,16,20,30-31,34,36H,10H2,1-2H3,(H2,27,35)/t12-,13+,16+,20+,26+/m1/s1
InChIKeyFHHGIQLQVZATIK-UDOABKDCSA-N
XLogP0.95
TPSA174.28 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 50.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,6R,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-pyridin-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,6R,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-pyridin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,6R,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-pyridin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54682204) is (4S,4aS,5aR,6R,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-pyridin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,6R,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-pyridin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,6R,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-pyridin-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)cccc4[C@H](c4ccccn4)[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,6R,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-pyridin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is FHHGIQLQVZATIK-UDOABKDCSA-N. The full InChI is InChI=1S/C26H25N3O7/c1-29(2)20-13-10-12-16(14-7-3-4-9-28-14)11-6-5-8-15(30)17(11)21(31)18(12)23(33)26(13,36)24(34)19(22(20)32)25(27)35/h3-9,12-13,16,20,30-31,34,36H,10H2,1-2H3,(H2,27,35)/t12-,13+,16+,20+,26+/m1/s1.
What are the key properties of (4S,4aS,5aR,6R,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-pyridin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,6R,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-pyridin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 491.50 g/mol, XLogP of 0.95, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,6R,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-pyridin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54682204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).