9-carbamoyl-4-(dimethylamino)-10,12-dihydroxy-8,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracene-1-carboxylic acid

C22H22N2O7 — CID 166899144

IUPAC9-carbamoyl-4-(dimethylamino)-10,12-dihydroxy-8,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracene-1-carboxylic acid
SMILESCN(C)c1ccc(C(=O)O)c2c1CC1CC3CC(=O)C(C(N)=O)=C(O)C3C(=O)C1=C2O
InChIInChI=1S/C22H22N2O7/c1-24(2)12-4-3-10(22(30)31)16-11(12)6-8-5-9-7-13(25)17(21(23)29)20(28)15(9)18(26)14(8)19(16)27/h3-4,8-9,15,27-28H,5-7H2,1-2H3,(H2,23,29)(H,30,31)
InChIKeyQLHPLVBXSMZRQM-UHFFFAOYSA-N
MW426.43 g/mol
LogP1.37
Rot. Bonds3

About 9-carbamoyl-4-(dimethylamino)-10,12-dihydroxy-8,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracene-1-carboxylic acid

9-carbamoyl-4-(dimethylamino)-10,12-dihydroxy-8,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracene-1-carboxylic acid (PubChem CID 166899144) has the molecular formula C22H22N2O7 and a molecular weight of 426.43 g/mol. Its IUPAC name is 9-carbamoyl-4-(dimethylamino)-10,12-dihydroxy-8,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracene-1-carboxylic acid.

Molecular Properties

Compound Name9-carbamoyl-4-(dimethylamino)-10,12-dihydroxy-8,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracene-1-carboxylic acid
PubChem CID166899144
Molecular FormulaC22H22N2O7
Molecular Weight426.43 g/mol
Exact Mass426.14
IUPAC Name9-carbamoyl-4-(dimethylamino)-10,12-dihydroxy-8,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracene-1-carboxylic acid
SMILESCN(C)c1ccc(C(=O)O)c2c1CC1CC3CC(=O)C(C(N)=O)=C(O)C3C(=O)C1=C2O
InChIInChI=1S/C22H22N2O7/c1-24(2)12-4-3-10(22(30)31)16-11(12)6-8-5-9-7-13(25)17(21(23)29)20(28)15(9)18(26)14(8)19(16)27/h3-4,8-9,15,27-28H,5-7H2,1-2H3,(H2,23,29)(H,30,31)
InChIKeyQLHPLVBXSMZRQM-UHFFFAOYSA-N
XLogP1.37
TPSA158.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-bromophenyl) N-[9-carbamoyl-4-(dimethylamino)-1,10,12-trihydroxy-8,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracen-2-yl]carbamate
CID 138512165
1,10,11-trihydroxy-7-[(E)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 136949856
(4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 59037002
9-carbamoyl-4,7-bis(dimethylamino)-1,8,12-trihydroxy-10,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracene-2-carboxylic acid
CID 77469106
1,11-dihydroxy-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 71214265
(4aS,5aR)-1,10,11-trihydroxy-7-[2-(4-methylphenyl)ethyl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 163555865
1,10,11-trihydroxy-3,12-dioxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 162544181
(6R)-1,10,11-trihydroxy-6-methyl-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 146657226
(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;2-hydroxybenzoic acid
CID 175151376
7-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-1,10,11-trihydroxy-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 118082266
methyl 3-(8-carbamoyl-4,5,7-trihydroxy-6,9-dioxo-6a,10,10a,11,11a,12-hexahydrotetracen-1-yl)propanoate;molecular hydrogen;hydrate
CID 158063407
1,10,11-trihydroxy-3,12-dioxo-7-[4-(pyrrolidin-1-ylmethyl)phenyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 67557598

Frequently Asked Questions

What is the IUPAC name of 9-carbamoyl-4-(dimethylamino)-10,12-dihydroxy-8,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracene-1-carboxylic acid?
The IUPAC name of 9-carbamoyl-4-(dimethylamino)-10,12-dihydroxy-8,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracene-1-carboxylic acid (CID 166899144) is 9-carbamoyl-4-(dimethylamino)-10,12-dihydroxy-8,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracene-1-carboxylic acid.
What is the SMILES notation for 9-carbamoyl-4-(dimethylamino)-10,12-dihydroxy-8,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracene-1-carboxylic acid?
The canonical SMILES for 9-carbamoyl-4-(dimethylamino)-10,12-dihydroxy-8,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracene-1-carboxylic acid is CN(C)c1ccc(C(=O)O)c2c1CC1CC3CC(=O)C(C(N)=O)=C(O)C3C(=O)C1=C2O.
What is the InChIKey of 9-carbamoyl-4-(dimethylamino)-10,12-dihydroxy-8,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracene-1-carboxylic acid?
The InChIKey is QLHPLVBXSMZRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O7/c1-24(2)12-4-3-10(22(30)31)16-11(12)6-8-5-9-7-13(25)17(21(23)29)20(28)15(9)18(26)14(8)19(16)27/h3-4,8-9,15,27-28H,5-7H2,1-2H3,(H2,23,29)(H,30,31).
What are the key properties of 9-carbamoyl-4-(dimethylamino)-10,12-dihydroxy-8,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracene-1-carboxylic acid?
9-carbamoyl-4-(dimethylamino)-10,12-dihydroxy-8,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracene-1-carboxylic acid has a molecular weight of 426.43 g/mol, XLogP of 1.37, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-carbamoyl-4-(dimethylamino)-10,12-dihydroxy-8,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracene-1-carboxylic acid is sourced from PubChem (CID 166899144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).