(4S,12aS)-4-(dimethylamino)-6,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide

C22H24N2O7 — CID 91551899

IUPAC(4S,12aS)-4-(dimethylamino)-6,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4ccccc4C(C)(O)C3CC12
InChIInChI=1S/C22H24N2O7/c1-21(30)10-7-5-4-6-9(10)16(25)13-11(21)8-12-15(24(2)3)17(26)14(20(23)29)19(28)22(12,31)18(13)27/h4-7,11-15,30-31H,8H2,1-3H3,(H2,23,29)/t11?,12?,13?,14?,15-,21?,22-/m0/s1
InChIKeyIQQRGHHTSMUSHE-ZMPVMBRVSA-N
MW428.44 g/mol
LogP-1.17
Rot. Bonds2

About (4S,12aS)-4-(dimethylamino)-6,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide

(4S,12aS)-4-(dimethylamino)-6,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 91551899) has the molecular formula C22H24N2O7 and a molecular weight of 428.44 g/mol. Its IUPAC name is (4S,12aS)-4-(dimethylamino)-6,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,12aS)-4-(dimethylamino)-6,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID91551899
Molecular FormulaC22H24N2O7
Molecular Weight428.44 g/mol
Exact Mass428.16
IUPAC Name(4S,12aS)-4-(dimethylamino)-6,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4ccccc4C(C)(O)C3CC12
InChIInChI=1S/C22H24N2O7/c1-21(30)10-7-5-4-6-9(10)16(25)13-11(21)8-12-15(24(2)3)17(26)14(20(23)29)19(28)22(12,31)18(13)27/h4-7,11-15,30-31H,8H2,1-3H3,(H2,23,29)/t11?,12?,13?,14?,15-,21?,22-/m0/s1
InChIKeyIQQRGHHTSMUSHE-ZMPVMBRVSA-N
XLogP-1.17
TPSA155.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 5-1.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 54091660
4-(dimethylamino)-7-fluoro-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91236029
5-(dimethylamino)-9,14-dihydroxy-1-methyl-6,8,10,12-tetraoxopentacyclo[11.5.1.02,11.04,9.017,19]nonadeca-13,15,17(19)-triene-7-carboxamide
CID 91554435
(4S,4aS,5aR)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 172873965
6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4-propan-2-yl-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91391370
[(4aS,11S)-3-carbamoyl-4a,7,11-trihydroxy-11-methyl-2,4,5,6-tetraoxo-5a,11a,12,12a-tetrahydro-1H-tetracen-1-yl]-trimethylazanium
CID 123669715
(4R,4aR,5aS,6R,12aR)-4-(dimethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91344738
(4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-phenyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90797746
4-(dimethylamino)-7,9-bis[(1,3-dioxoisoindol-2-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 85333534
(5R,5aS,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-5-carboxylic acid
CID 91125502
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-8-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123253970
(4S,12aS)-9-(aminomethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91345847

Frequently Asked Questions

What is the IUPAC name of (4S,12aS)-4-(dimethylamino)-6,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,12aS)-4-(dimethylamino)-6,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide (CID 91551899) is (4S,12aS)-4-(dimethylamino)-6,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,12aS)-4-(dimethylamino)-6,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,12aS)-4-(dimethylamino)-6,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4ccccc4C(C)(O)C3CC12.
What is the InChIKey of (4S,12aS)-4-(dimethylamino)-6,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is IQQRGHHTSMUSHE-ZMPVMBRVSA-N. The full InChI is InChI=1S/C22H24N2O7/c1-21(30)10-7-5-4-6-9(10)16(25)13-11(21)8-12-15(24(2)3)17(26)14(20(23)29)19(28)22(12,31)18(13)27/h4-7,11-15,30-31H,8H2,1-3H3,(H2,23,29)/t11?,12?,13?,14?,15-,21?,22-/m0/s1.
What are the key properties of (4S,12aS)-4-(dimethylamino)-6,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?
(4S,12aS)-4-(dimethylamino)-6,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 428.44 g/mol, XLogP of -1.17, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12aS)-4-(dimethylamino)-6,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 91551899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).