9-carbamoyl-4,7-bis(dimethylamino)-1,8,12-trihydroxy-10,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracene-2-carboxylic acid

C24H27N3O8 — CID 77469106

IUPAC9-carbamoyl-4,7-bis(dimethylamino)-1,8,12-trihydroxy-10,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracene-2-carboxylic acid
SMILESCN(C)c1cc(C(=O)O)c(O)c2c1CC1CC3C(C(=O)C(C(N)=O)=C(O)C3N(C)C)C(=O)C1=C2O
InChIInChI=1S/C24H27N3O8/c1-26(2)12-7-11(24(34)35)18(28)14-9(12)5-8-6-10-15(20(30)13(8)19(14)29)21(31)16(23(25)33)22(32)17(10)27(3)4/h7-8,10,15,17,28-29,32H,5-6H2,1-4H3,(H2,25,33)(H,34,35)
InChIKeyJAVRRQCCVZNBEI-UHFFFAOYSA-N
MW485.49 g/mol
LogP0.61
Rot. Bonds4

About 9-carbamoyl-4,7-bis(dimethylamino)-1,8,12-trihydroxy-10,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracene-2-carboxylic acid

9-carbamoyl-4,7-bis(dimethylamino)-1,8,12-trihydroxy-10,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracene-2-carboxylic acid (PubChem CID 77469106) has the molecular formula C24H27N3O8 and a molecular weight of 485.49 g/mol. Its IUPAC name is 9-carbamoyl-4,7-bis(dimethylamino)-1,8,12-trihydroxy-10,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracene-2-carboxylic acid.

Molecular Properties

Compound Name9-carbamoyl-4,7-bis(dimethylamino)-1,8,12-trihydroxy-10,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracene-2-carboxylic acid
PubChem CID77469106
Molecular FormulaC24H27N3O8
Molecular Weight485.49 g/mol
Exact Mass485.18
IUPAC Name9-carbamoyl-4,7-bis(dimethylamino)-1,8,12-trihydroxy-10,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracene-2-carboxylic acid
SMILESCN(C)c1cc(C(=O)O)c(O)c2c1CC1CC3C(C(=O)C(C(N)=O)=C(O)C3N(C)C)C(=O)C1=C2O
InChIInChI=1S/C24H27N3O8/c1-26(2)12-7-11(24(34)35)18(28)14-9(12)5-8-6-10-15(20(30)13(8)19(14)29)21(31)16(23(25)33)22(32)17(10)27(3)4/h7-8,10,15,17,28-29,32H,5-6H2,1-4H3,(H2,25,33)(H,34,35)
InChIKeyJAVRRQCCVZNBEI-UHFFFAOYSA-N
XLogP0.61
TPSA181.70 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 50.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

4,7-bis(dimethylamino)-3,10,11-trihydroxy-9-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 147551599
(4S)-9-amino-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 154504886
(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
4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-9-(phenylcarbamoylamino)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 77492988
S-phenyl N-[(7S)-9-carbamoyl-4,7-bis(dimethylamino)-1,8,12-trihydroxy-10,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracen-2-yl]carbamothioate
CID 88960466
9-(2-amino-2-methyl-3-phenylpropyl)-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 71104245
(4S,4aR,5aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide;methanol
CID 54735840
(4S,4aR,5aR)-4-(dimethylamino)-3,12,13-trihydroxy-1,14-dioxo-4,4a,5,5a,6,14a-hexahydropentacene-2-carboxamide
CID 163728857
9-carbamoyl-4-(dimethylamino)-1,8,10,12-tetrahydroxy-10-methyl-11-oxo-5,5a,6,6a,7,10a-hexahydrotetracene-2-carboxylic acid
CID 70909631
(4S)-7-(3-acetamidopropanoyl)-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 145496359
9-carbamoyl-4-(dimethylamino)-10,12-dihydroxy-8,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracene-1-carboxylic acid
CID 166899144
4-(dimethylamino)-3,10,11-trihydroxy-7-(4-methylpentyl)-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 158516644

Frequently Asked Questions

What is the IUPAC name of 9-carbamoyl-4,7-bis(dimethylamino)-1,8,12-trihydroxy-10,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracene-2-carboxylic acid?
The IUPAC name of 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) is 9-carbamoyl-4,7-bis(dimethylamino)-1,8,12-trihydroxy-10,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracene-2-carboxylic acid.
What is the SMILES notation for 9-carbamoyl-4,7-bis(dimethylamino)-1,8,12-trihydroxy-10,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracene-2-carboxylic acid?
The canonical SMILES for 9-carbamoyl-4,7-bis(dimethylamino)-1,8,12-trihydroxy-10,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracene-2-carboxylic acid is CN(C)c1cc(C(=O)O)c(O)c2c1CC1CC3C(C(=O)C(C(N)=O)=C(O)C3N(C)C)C(=O)C1=C2O.
What is the InChIKey of 9-carbamoyl-4,7-bis(dimethylamino)-1,8,12-trihydroxy-10,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracene-2-carboxylic acid?
The InChIKey is JAVRRQCCVZNBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O8/c1-26(2)12-7-11(24(34)35)18(28)14-9(12)5-8-6-10-15(20(30)13(8)19(14)29)21(31)16(23(25)33)22(32)17(10)27(3)4/h7-8,10,15,17,28-29,32H,5-6H2,1-4H3,(H2,25,33)(H,34,35).
What are the key properties of 9-carbamoyl-4,7-bis(dimethylamino)-1,8,12-trihydroxy-10,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracene-2-carboxylic acid?
9-carbamoyl-4,7-bis(dimethylamino)-1,8,12-trihydroxy-10,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracene-2-carboxylic acid has a molecular weight of 485.49 g/mol, XLogP of 0.61, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-carbamoyl-4,7-bis(dimethylamino)-1,8,12-trihydroxy-10,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracene-2-carboxylic acid is sourced from PubChem (CID 77469106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).