(4S,4aR,5S,5aR)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-9-pyridin-2-yl-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

C27H27N3O7 — CID 163845288

IUPAC(4S,4aR,5S,5aR)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-9-pyridin-2-yl-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
SMILESCC1c2ccc(-c3ccccn3)c(O)c2C(O)=C2C(=O)C3C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21
InChIInChI=1S/C27H27N3O7/c1-10-11-7-8-12(13-6-4-5-9-29-13)21(31)15(11)23(33)17-14(10)22(32)16-18(24(17)34)25(35)19(27(28)37)26(36)20(16)30(2)3/h4-10,14,16,18,20,22,31-33,36H,1-3H3,(H2,28,37)/t10?,14-,16-,18?,20+,22+/m1/s1
InChIKeyBSEJHZTXRPTHSL-DYYHOZIDSA-N
MW505.53 g/mol
LogP1.44
Rot. Bonds3

About (4S,4aR,5S,5aR)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-9-pyridin-2-yl-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

(4S,4aR,5S,5aR)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-9-pyridin-2-yl-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (PubChem CID 163845288) has the molecular formula C27H27N3O7 and a molecular weight of 505.53 g/mol. Its IUPAC name is (4S,4aR,5S,5aR)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-9-pyridin-2-yl-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aR,5S,5aR)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-9-pyridin-2-yl-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
PubChem CID163845288
Molecular FormulaC27H27N3O7
Molecular Weight505.53 g/mol
Exact Mass505.18
IUPAC Name(4S,4aR,5S,5aR)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-9-pyridin-2-yl-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
SMILESCC1c2ccc(-c3ccccn3)c(O)c2C(O)=C2C(=O)C3C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21
InChIInChI=1S/C27H27N3O7/c1-10-11-7-8-12(13-6-4-5-9-29-13)21(31)15(11)23(33)17-14(10)22(32)16-18(24(17)34)25(35)19(27(28)37)26(36)20(16)30(2)3/h4-10,14,16,18,20,22,31-33,36H,1-3H3,(H2,28,37)/t10?,14-,16-,18?,20+,22+/m1/s1
InChIKeyBSEJHZTXRPTHSL-DYYHOZIDSA-N
XLogP1.44
TPSA174.28 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.53
LogP ≤ 51.44
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'}

Analyze (4S,4aR,5S,5aR)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-9-pyridin-2-yl-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(4R,4aR,5R,5aS,6S,12aR)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 124771171
4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide;hydrochloride
CID 163331245
(4S,4aS,5S,5aS,6S,12aR)-4-(dimethylamino)-9-[(1,3-dioxoisoindol-2-yl)methyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476087
4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54681536
amino (4S,5aR)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methylidene-1,12-dioxo-4a,5,5a,12a-tetrahydro-4H-tetracene-2-carboxylate
CID 167070184
(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(5-phenyl-1,3-thiazol-2-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54684375
9-(dibenzylamino)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54719236
(4S,4aR,5S,6R,12aR)-4-(dimethylamino)-9-formamido-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54724465
(4S,4aR,5aR,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-(methylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54741678
(4R,4aS,5S,5aR,6S,12aS)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(5-phenyl-1H-imidazol-2-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476165
(4S,4aS,5S,5aR,6R,12aR)-9-(4-acetylphenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-5,6-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 140506135
(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[2-[4-(trifluoromethyl)phenyl]ethenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 57365948

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5S,5aR)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-9-pyridin-2-yl-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aR,5S,5aR)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-9-pyridin-2-yl-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (CID 163845288) is (4S,4aR,5S,5aR)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-9-pyridin-2-yl-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aR,5S,5aR)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-9-pyridin-2-yl-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aR,5S,5aR)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-9-pyridin-2-yl-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is CC1c2ccc(-c3ccccn3)c(O)c2C(O)=C2C(=O)C3C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.
What is the InChIKey of (4S,4aR,5S,5aR)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-9-pyridin-2-yl-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The InChIKey is BSEJHZTXRPTHSL-DYYHOZIDSA-N. The full InChI is InChI=1S/C27H27N3O7/c1-10-11-7-8-12(13-6-4-5-9-29-13)21(31)15(11)23(33)17-14(10)22(32)16-18(24(17)34)25(35)19(27(28)37)26(36)20(16)30(2)3/h4-10,14,16,18,20,22,31-33,36H,1-3H3,(H2,28,37)/t10?,14-,16-,18?,20+,22+/m1/s1.
What are the key properties of (4S,4aR,5S,5aR)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-9-pyridin-2-yl-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
(4S,4aR,5S,5aR)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-9-pyridin-2-yl-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide has a molecular weight of 505.53 g/mol, XLogP of 1.44, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,5S,5aR)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-9-pyridin-2-yl-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 163845288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).