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

C21H21N3O9 — CID 54731837

IUPAC(4S,4aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-nitro-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([N+](=O)[O-])c4CC3C[C@@H]12
InChIInChI=1S/C21H21N3O9/c1-23(2)15-9-6-7-5-8-10(24(32)33)3-4-11(25)13(8)16(26)12(7)18(28)21(9,31)19(29)14(17(15)27)20(22)30/h3-4,7,9,15,25-26,29,31H,5-6H2,1-2H3,(H2,22,30)/t7?,9-,15-,21-/m0/s1
InChIKeyICIDIYCNVITODC-NEQRONJNSA-N
MW459.41 g/mol
LogP-0.13
Rot. Bonds3

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

(4S,4aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54731837) has the molecular formula C21H21N3O9 and a molecular weight of 459.41 g/mol. Its IUPAC name is (4S,4aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54731837
Molecular FormulaC21H21N3O9
Molecular Weight459.41 g/mol
Exact Mass459.13
IUPAC Name(4S,4aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-nitro-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([N+](=O)[O-])c4CC3C[C@@H]12
InChIInChI=1S/C21H21N3O9/c1-23(2)15-9-6-7-5-8-10(24(32)33)3-4-11(25)13(8)16(26)12(7)18(28)21(9,31)19(29)14(17(15)27)20(22)30/h3-4,7,9,15,25-26,29,31H,5-6H2,1-2H3,(H2,22,30)/t7?,9-,15-,21-/m0/s1
InChIKeyICIDIYCNVITODC-NEQRONJNSA-N
XLogP-0.13
TPSA204.53 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.41
LogP ≤ 5-0.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54731837) is (4S,4aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-nitro-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([N+](=O)[O-])c4CC3C[C@@H]12.
What is the InChIKey of (4S,4aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is ICIDIYCNVITODC-NEQRONJNSA-N. The full InChI is InChI=1S/C21H21N3O9/c1-23(2)15-9-6-7-5-8-10(24(32)33)3-4-11(25)13(8)16(26)12(7)18(28)21(9,31)19(29)14(17(15)27)20(22)30/h3-4,7,9,15,25-26,29,31H,5-6H2,1-2H3,(H2,22,30)/t7?,9-,15-,21-/m0/s1.
What are the key properties of (4S,4aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 459.41 g/mol, XLogP of -0.13, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54731837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).