(4S,4aS,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-4-(methylamino)-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide

C21H20N2O7 — CID 122198285

IUPAC(4S,4aS,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-4-(methylamino)-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
SMILESCN[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)c3c(c(C)c4cccc(O)c4c3O)C[C@@H]12
InChIInChI=1S/C21H20N2O7/c1-7-8-4-3-5-11(24)12(8)16(25)13-9(7)6-10-15(23-2)17(26)14(20(22)29)19(28)21(10,30)18(13)27/h3-5,10,15,23-25,28,30H,6H2,1-2H3,(H2,22,29)/t10-,15-,21-/m0/s1
InChIKeyLJLCFQKDCDGSSK-QYAMTVPHSA-N
MW412.40 g/mol
LogP0.11
Rot. Bonds2

About (4S,4aS,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-4-(methylamino)-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide

(4S,4aS,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-4-(methylamino)-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide (PubChem CID 122198285) has the molecular formula C21H20N2O7 and a molecular weight of 412.40 g/mol. Its IUPAC name is (4S,4aS,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-4-(methylamino)-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-4-(methylamino)-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
PubChem CID122198285
Molecular FormulaC21H20N2O7
Molecular Weight412.40 g/mol
Exact Mass412.13
IUPAC Name(4S,4aS,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-4-(methylamino)-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
SMILESCN[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)c3c(c(C)c4cccc(O)c4c3O)C[C@@H]12
InChIInChI=1S/C21H20N2O7/c1-7-8-4-3-5-11(24)12(8)16(25)13-9(7)6-10-15(23-2)17(26)14(20(22)29)19(28)21(10,30)18(13)27/h3-5,10,15,23-25,28,30H,6H2,1-2H3,(H2,22,29)/t10-,15-,21-/m0/s1
InChIKeyLJLCFQKDCDGSSK-QYAMTVPHSA-N
XLogP0.11
TPSA170.18 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.40
LogP ≤ 50.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-carbamoyl-4a,6,7-trihydroxy-11-methyl-1,4,5-trioxo-12,12a-dihydrotetracen-2-olate
CID 163184974
(4aS,12aR)-4-(dimethylamino)-10,11,12a-trihydroxy-3,6-dimethyl-1-methylidene-12-oxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 143580526
9-acetamido-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 54725931
4-amino-7-cyclopropyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 177229625
(4aS,12aR)-9-tert-butyl-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 58647569
4-amino-1,10,11,12a-tetrahydroxy-7-(3-methyl-1,2-thiazol-5-yl)-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 177229347
(4R,4aR,5S,5aR,6S,12aR)-1,5,6,10,11,12a-hexahydroxy-6-methyl-4-(methylamino)-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 101229446
N-tert-butyl-7-chloro-4-(dimethylamino)-1,11,12a-trihydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 134883129
4-(ethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 152692557
methyl N-[(1R,4aR,11aR,12aS)-3-carbamoyl-4,4a,6,7-tetrahydroxy-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-yl]carbamate
CID 177229324
(3S,5S)-4-(4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl)-5-(dimethylamino)-2,3-dihydroxy-6-oxocyclohexene-1-carboxamide
CID 136664751
(4S,4aS,5aR,12aR)-7-chloro-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,10,11,12a-tetrahydroxy-4-(methylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 167335853

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-4-(methylamino)-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-4-(methylamino)-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide (CID 122198285) is (4S,4aS,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-4-(methylamino)-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-4-(methylamino)-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-4-(methylamino)-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide is CN[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)c3c(c(C)c4cccc(O)c4c3O)C[C@@H]12.
What is the InChIKey of (4S,4aS,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-4-(methylamino)-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide?
The InChIKey is LJLCFQKDCDGSSK-QYAMTVPHSA-N. The full InChI is InChI=1S/C21H20N2O7/c1-7-8-4-3-5-11(24)12(8)16(25)13-9(7)6-10-15(23-2)17(26)14(20(22)29)19(28)21(10,30)18(13)27/h3-5,10,15,23-25,28,30H,6H2,1-2H3,(H2,22,29)/t10-,15-,21-/m0/s1.
What are the key properties of (4S,4aS,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-4-(methylamino)-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide?
(4S,4aS,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-4-(methylamino)-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide has a molecular weight of 412.40 g/mol, XLogP of 0.11, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-4-(methylamino)-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 122198285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).