(4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

C23H27N3O6 — CID 59037002

IUPAC(4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1ccc(O)c2c1C[C@H]1C[C@@H]3[C@@H](C(=O)C(C(N)=O)=C(O)[C@H]3N(C)C)C(=O)C1=C2O
InChIInChI=1S/C23H27N3O6/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-16(20(29)14(9)19(15)28)21(30)17(23(24)32)22(31)18(11)26(3)4/h5-6,9,11,16,18,27-28,31H,7-8H2,1-4H3,(H2,24,32)/t9-,11+,16+,18-/m0/s1
InChIKeySHOBBTCLQXKBGJ-VTTNPVRASA-N
MW441.48 g/mol
LogP0.92
Rot. Bonds3

About (4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

(4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (PubChem CID 59037002) has the molecular formula C23H27N3O6 and a molecular weight of 441.48 g/mol. Its IUPAC name is (4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
PubChem CID59037002
Molecular FormulaC23H27N3O6
Molecular Weight441.48 g/mol
Exact Mass441.19
IUPAC Name(4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1ccc(O)c2c1C[C@H]1C[C@@H]3[C@@H](C(=O)C(C(N)=O)=C(O)[C@H]3N(C)C)C(=O)C1=C2O
InChIInChI=1S/C23H27N3O6/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-16(20(29)14(9)19(15)28)21(30)17(23(24)32)22(31)18(11)26(3)4/h5-6,9,11,16,18,27-28,31H,7-8H2,1-4H3,(H2,24,32)/t9-,11+,16+,18-/m0/s1
InChIKeySHOBBTCLQXKBGJ-VTTNPVRASA-N
XLogP0.92
TPSA144.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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
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-(dimethylamino)-3,10,11-trihydroxy-7-(4-methylpentyl)-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 158516644
(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)-7-[(4-cyanopiperidin-1-yl)methyl]-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 70796666
4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-9-(phenylcarbamoylamino)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 77492988
(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-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 70790686
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

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (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) is (4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is CN(C)c1ccc(O)c2c1C[C@H]1C[C@@H]3[C@@H](C(=O)C(C(N)=O)=C(O)[C@H]3N(C)C)C(=O)C1=C2O.
What is the InChIKey of (4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The InChIKey is SHOBBTCLQXKBGJ-VTTNPVRASA-N. The full InChI is InChI=1S/C23H27N3O6/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-16(20(29)14(9)19(15)28)21(30)17(23(24)32)22(31)18(11)26(3)4/h5-6,9,11,16,18,27-28,31H,7-8H2,1-4H3,(H2,24,32)/t9-,11+,16+,18-/m0/s1.
What are the key properties of (4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
(4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide has a molecular weight of 441.48 g/mol, XLogP of 0.92, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 59037002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).