(4S,12aR)-4-(dimethylamino)-7-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C25H29N3O8 — CID 135914641

IUPAC(4S,12aR)-4-(dimethylamino)-7-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCO/N=C(/C)c1ccc(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C25H29N3O8/c1-5-36-27-10(2)12-6-7-15(29)17-13(12)8-11-9-14-19(28(3)4)21(31)18(24(26)34)23(33)25(14,35)22(32)16(11)20(17)30/h6-7,11,14,19,29-30,33,35H,5,8-9H2,1-4H3,(H2,26,34)/b27-10-/t11?,14?,19-,25-/m0/s1
InChIKeyYAZPCHTYSZRRGQ-XYDCUWJZSA-N
MW499.52 g/mol
LogP0.72
Rot. Bonds5

About (4S,12aR)-4-(dimethylamino)-7-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,12aR)-4-(dimethylamino)-7-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 135914641) has the molecular formula C25H29N3O8 and a molecular weight of 499.52 g/mol. Its IUPAC name is (4S,12aR)-4-(dimethylamino)-7-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,12aR)-4-(dimethylamino)-7-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID135914641
Molecular FormulaC25H29N3O8
Molecular Weight499.52 g/mol
Exact Mass499.20
IUPAC Name(4S,12aR)-4-(dimethylamino)-7-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCO/N=C(/C)c1ccc(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C25H29N3O8/c1-5-36-27-10(2)12-6-7-15(29)17-13(12)8-11-9-14-19(28(3)4)21(31)18(24(26)34)23(33)25(14,35)22(32)16(11)20(17)30/h6-7,11,14,19,29-30,33,35H,5,8-9H2,1-4H3,(H2,26,34)/b27-10-/t11?,14?,19-,25-/m0/s1
InChIKeyYAZPCHTYSZRRGQ-XYDCUWJZSA-N
XLogP0.72
TPSA182.98 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 50.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4S,4aS,5aR,12aR)-9-amino-4-(dimethylamino)-7-[(E)-N-ethoxy-C-methylcarbonimidoyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 135955746
7-(aminomethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54680933
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-phenylacetyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59095612
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethanol
CID 131742429
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[[ethoxy(ethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59603274
(4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54749604
(4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 118886260
(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(methoxymethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54685538
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(3,3,3-trifluoroprop-1-en-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54740522
(4S,4aR,5aR,12aR)-4-(dimethylamino)-7-(ethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 169444039
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[(dimethylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
CID 159907261
bis((4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide);oxalic acid
CID 174922378

Frequently Asked Questions

What is the IUPAC name of (4S,12aR)-4-(dimethylamino)-7-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,12aR)-4-(dimethylamino)-7-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 135914641) is (4S,12aR)-4-(dimethylamino)-7-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,12aR)-4-(dimethylamino)-7-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,12aR)-4-(dimethylamino)-7-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCO/N=C(/C)c1ccc(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.
What is the InChIKey of (4S,12aR)-4-(dimethylamino)-7-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is YAZPCHTYSZRRGQ-XYDCUWJZSA-N. The full InChI is InChI=1S/C25H29N3O8/c1-5-36-27-10(2)12-6-7-15(29)17-13(12)8-11-9-14-19(28(3)4)21(31)18(24(26)34)23(33)25(14,35)22(32)16(11)20(17)30/h6-7,11,14,19,29-30,33,35H,5,8-9H2,1-4H3,(H2,26,34)/b27-10-/t11?,14?,19-,25-/m0/s1.
What are the key properties of (4S,12aR)-4-(dimethylamino)-7-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,12aR)-4-(dimethylamino)-7-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 499.52 g/mol, XLogP of 0.72, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12aR)-4-(dimethylamino)-7-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 135914641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).