(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(4-ethyl-2-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C28H29N3O7 — CID 135545902

IUPAC(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(4-ethyl-2-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCc1ccnc(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)c1
InChIInChI=1S/C28H29N3O7/c1-4-12-7-8-30-17(9-12)14-5-6-18(32)20-15(14)10-13-11-16-22(31(2)3)24(34)21(27(29)37)26(36)28(16,38)25(35)19(13)23(20)33/h5-9,13,16,22,32-33,36,38H,4,10-11H2,1-3H3,(H2,29,37)/t13-,16-,22-,28-/m0/s1
InChIKeyUUNJVBXAEZQGMG-NCSQOUBWSA-N
MW519.55 g/mol
LogP1.59
Rot. Bonds4

About (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(4-ethyl-2-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(4-ethyl-2-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 135545902) has the molecular formula C28H29N3O7 and a molecular weight of 519.55 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(4-ethyl-2-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(4-ethyl-2-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID135545902
Molecular FormulaC28H29N3O7
Molecular Weight519.55 g/mol
Exact Mass519.20
IUPAC Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(4-ethyl-2-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCc1ccnc(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)c1
InChIInChI=1S/C28H29N3O7/c1-4-12-7-8-30-17(9-12)14-5-6-18(32)20-15(14)10-13-11-16-22(31(2)3)24(34)21(27(29)37)26(36)28(16,38)25(35)19(13)23(20)33/h5-9,13,16,22,32-33,36,38H,4,10-11H2,1-3H3,(H2,29,37)/t13-,16-,22-,28-/m0/s1
InChIKeyUUNJVBXAEZQGMG-NCSQOUBWSA-N
XLogP1.59
TPSA174.28 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.55
LogP ≤ 51.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(4-methyl-2-pyridinyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 135488038
potassium;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyrimidin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;iodide
CID 159731372
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[5-(hydroxymethyl)-3-pyridinyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59518798
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyridin-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54691809
4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyridin-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54719113
(4R,4aS,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyrimidin-5-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476445
4-[(6aS,10R,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoic acid
CID 137476254
(4S,4aR,5aR,12aR)-7-(4-acetylphenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476034
(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;ethanol
CID 131742429
(4S,4aS,5aR,12aR)-7-(6-chloro-3-pyridinyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane
CID 161407638
(4S,4aR,5aS,12aR)-4-(dimethylamino)-7-[3-(dimethylcarbamoyl)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137475531
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(furan-2-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722250

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(4-ethyl-2-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(4-ethyl-2-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 135545902) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(4-ethyl-2-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(4-ethyl-2-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(4-ethyl-2-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCc1ccnc(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)c1.
What is the InChIKey of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(4-ethyl-2-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is UUNJVBXAEZQGMG-NCSQOUBWSA-N. The full InChI is InChI=1S/C28H29N3O7/c1-4-12-7-8-30-17(9-12)14-5-6-18(32)20-15(14)10-13-11-16-22(31(2)3)24(34)21(27(29)37)26(36)28(16,38)25(35)19(13)23(20)33/h5-9,13,16,22,32-33,36,38H,4,10-11H2,1-3H3,(H2,29,37)/t13-,16-,22-,28-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(4-ethyl-2-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(4-ethyl-2-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 519.55 g/mol, XLogP of 1.59, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(4-ethyl-2-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 135545902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).