(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C28H25FN4O7 — CID 123423337

IUPAC(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(-c5cn6cc(F)ccc6n5)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C28H25FN4O7/c1-32(2)22-15-8-11-7-14-13(16-10-33-9-12(29)3-6-18(33)31-16)4-5-17(34)20(14)23(35)19(11)25(37)28(15,40)26(38)21(24(22)36)27(30)39/h3-6,9-11,15,19,21-22,34,40H,7-8H2,1-2H3,(H2,30,39)/t11-,15-,19?,21?,22-,28-/m0/s1
InChIKeyKGNHQGWYTZLWSP-UAGFZHBCSA-N
MW548.53 g/mol
LogP0.32
Rot. Bonds3

About (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123423337) has the molecular formula C28H25FN4O7 and a molecular weight of 548.53 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID123423337
Molecular FormulaC28H25FN4O7
Molecular Weight548.53 g/mol
Exact Mass548.17
IUPAC Name(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(-c5cn6cc(F)ccc6n5)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C28H25FN4O7/c1-32(2)22-15-8-11-7-14-13(16-10-33-9-12(29)3-6-18(33)31-16)4-5-17(34)20(14)23(35)19(11)25(37)28(15,40)26(38)21(24(22)36)27(30)39/h3-6,9-11,15,19,21-22,34,40H,7-8H2,1-2H3,(H2,30,39)/t11-,15-,19?,21?,22-,28-/m0/s1
InChIKeyKGNHQGWYTZLWSP-UAGFZHBCSA-N
XLogP0.32
TPSA172.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.53
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54707864
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 90999326
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-9-[(2-imidazol-1-ylacetyl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91077718
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(pyrimidin-4-ylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91207478
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-[[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123145864
4-(Dimethylamino)-7-fluoro-10,12a-dihydroxy-8-[1-(2-methylpropyl)imidazol-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123244995
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-(imidazol-1-ylmethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123322605
4-(Dimethylamino)-7-fluoro-10,12a-dihydroxy-8-(1-methylimidazol-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123423668
4-(Dimethylamino)-7-fluoro-10,12a-dihydroxy-1-imino-8-(1-methylimidazol-2-yl)-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123504707
4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-(1H-imidazol-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123520608
4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-(1H-imidazol-2-yl)-N-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123550915
9-(dimethylamino)-15-fluoro-5,18-dihydroxy-16-(1H-imidazol-2-yl)-2,4,6,8-tetraoxotricyclo[12.4.0.05,10]octadeca-1(18),14,16-triene-7-carboxamide
CID 123735517

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123423337) is (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(-c5cn6cc(F)ccc6n5)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is KGNHQGWYTZLWSP-UAGFZHBCSA-N. The full InChI is InChI=1S/C28H25FN4O7/c1-32(2)22-15-8-11-7-14-13(16-10-33-9-12(29)3-6-18(33)31-16)4-5-17(34)20(14)23(35)19(11)25(37)28(15,40)26(38)21(24(22)36)27(30)39/h3-6,9-11,15,19,21-22,34,40H,7-8H2,1-2H3,(H2,30,39)/t11-,15-,19?,21?,22-,28-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 548.53 g/mol, XLogP of 0.32, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123423337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).