(4S,4aR,5aR)-4-(dimethylamino)-3,12,13-trihydroxy-1,14-dioxo-4,4a,5,5a,6,14a-hexahydropentacene-2-carboxamide

C25H24N2O6 — CID 163728857

IUPAC(4S,4aR,5aR)-4-(dimethylamino)-3,12,13-trihydroxy-1,14-dioxo-4,4a,5,5a,6,14a-hexahydropentacene-2-carboxamide
SMILESCN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)C2C(=O)C3=C(O)c4c(cc5ccccc5c4O)C[C@H]3C[C@H]21
InChIInChI=1S/C25H24N2O6/c1-27(2)19-14-9-12-8-11-7-10-5-3-4-6-13(10)20(28)15(11)21(29)16(12)22(30)17(14)23(31)18(24(19)32)25(26)33/h3-7,12,14,17,19,28-29,32H,8-9H2,1-2H3,(H2,26,33)/t12-,14+,17?,19-/m0/s1
InChIKeyAHOKOEAZSKXQJG-FIHNJFGHSA-N
MW448.48 g/mol
LogP2.00
Rot. Bonds2

About (4S,4aR,5aR)-4-(dimethylamino)-3,12,13-trihydroxy-1,14-dioxo-4,4a,5,5a,6,14a-hexahydropentacene-2-carboxamide

(4S,4aR,5aR)-4-(dimethylamino)-3,12,13-trihydroxy-1,14-dioxo-4,4a,5,5a,6,14a-hexahydropentacene-2-carboxamide (PubChem CID 163728857) has the molecular formula C25H24N2O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is (4S,4aR,5aR)-4-(dimethylamino)-3,12,13-trihydroxy-1,14-dioxo-4,4a,5,5a,6,14a-hexahydropentacene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aR,5aR)-4-(dimethylamino)-3,12,13-trihydroxy-1,14-dioxo-4,4a,5,5a,6,14a-hexahydropentacene-2-carboxamide
PubChem CID163728857
Molecular FormulaC25H24N2O6
Molecular Weight448.48 g/mol
Exact Mass448.16
IUPAC Name(4S,4aR,5aR)-4-(dimethylamino)-3,12,13-trihydroxy-1,14-dioxo-4,4a,5,5a,6,14a-hexahydropentacene-2-carboxamide
SMILESCN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)C2C(=O)C3=C(O)c4c(cc5ccccc5c4O)C[C@H]3C[C@H]21
InChIInChI=1S/C25H24N2O6/c1-27(2)19-14-9-12-8-11-7-10-5-3-4-6-13(10)20(28)15(11)21(29)16(12)22(30)17(14)23(31)18(24(19)32)25(26)33/h3-7,12,14,17,19,28-29,32H,8-9H2,1-2H3,(H2,26,33)/t12-,14+,17?,19-/m0/s1
InChIKeyAHOKOEAZSKXQJG-FIHNJFGHSA-N
XLogP2.00
TPSA141.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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
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
9-[(4,4-difluoropiperidin-1-yl)methyl]-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 162556992
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
4-(dimethylamino)-3,10,11-trihydroxy-7-(4-methylpentyl)-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 158516644
(4S,4aR,5aR)-4-(dimethylamino)-7-(2-ethyl-5-formylphenyl)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 89074557
(4S)-7-(3-acetamidopropanoyl)-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 145496359
(4S,4aS,5aR,14aR)-4,9-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
CID 54733781

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5aR)-4-(dimethylamino)-3,12,13-trihydroxy-1,14-dioxo-4,4a,5,5a,6,14a-hexahydropentacene-2-carboxamide?
The IUPAC name of (4S,4aR,5aR)-4-(dimethylamino)-3,12,13-trihydroxy-1,14-dioxo-4,4a,5,5a,6,14a-hexahydropentacene-2-carboxamide (CID 163728857) is (4S,4aR,5aR)-4-(dimethylamino)-3,12,13-trihydroxy-1,14-dioxo-4,4a,5,5a,6,14a-hexahydropentacene-2-carboxamide.
What is the SMILES notation for (4S,4aR,5aR)-4-(dimethylamino)-3,12,13-trihydroxy-1,14-dioxo-4,4a,5,5a,6,14a-hexahydropentacene-2-carboxamide?
The canonical SMILES for (4S,4aR,5aR)-4-(dimethylamino)-3,12,13-trihydroxy-1,14-dioxo-4,4a,5,5a,6,14a-hexahydropentacene-2-carboxamide is CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)C2C(=O)C3=C(O)c4c(cc5ccccc5c4O)C[C@H]3C[C@H]21.
What is the InChIKey of (4S,4aR,5aR)-4-(dimethylamino)-3,12,13-trihydroxy-1,14-dioxo-4,4a,5,5a,6,14a-hexahydropentacene-2-carboxamide?
The InChIKey is AHOKOEAZSKXQJG-FIHNJFGHSA-N. The full InChI is InChI=1S/C25H24N2O6/c1-27(2)19-14-9-12-8-11-7-10-5-3-4-6-13(10)20(28)15(11)21(29)16(12)22(30)17(14)23(31)18(24(19)32)25(26)33/h3-7,12,14,17,19,28-29,32H,8-9H2,1-2H3,(H2,26,33)/t12-,14+,17?,19-/m0/s1.
What are the key properties of (4S,4aR,5aR)-4-(dimethylamino)-3,12,13-trihydroxy-1,14-dioxo-4,4a,5,5a,6,14a-hexahydropentacene-2-carboxamide?
(4S,4aR,5aR)-4-(dimethylamino)-3,12,13-trihydroxy-1,14-dioxo-4,4a,5,5a,6,14a-hexahydropentacene-2-carboxamide has a molecular weight of 448.48 g/mol, XLogP of 2.00, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,5aR)-4-(dimethylamino)-3,12,13-trihydroxy-1,14-dioxo-4,4a,5,5a,6,14a-hexahydropentacene-2-carboxamide is sourced from PubChem (CID 163728857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).