(4S,4aS,5aR,12aS)-9-(aminomethyl)-4-(dimethylamino)-7-(4-fluorophenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C28H28FN3O7 — CID 10208985

IUPAC(4S,4aS,5aR,12aS)-9-(aminomethyl)-4-(dimethylamino)-7-(4-fluorophenyl)-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)c(CN)cc(-c5ccc(F)cc5)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C28H28FN3O7/c1-32(2)21-17-9-12-7-16-15(11-3-5-14(29)6-4-11)8-13(10-30)22(33)19(16)23(34)18(12)25(36)28(17,39)26(37)20(24(21)35)27(31)38/h3-6,8,12,17-18,20-21,33,39H,7,9-10,30H2,1-2H3,(H2,31,38)/t12-,17-,18?,20?,21-,28-/m0/s1
InChIKeyBQNHVWSKXCOTIC-QZPZFYOKSA-N
MW537.54 g/mol
LogP0.13
Rot. Bonds4

About (4S,4aS,5aR,12aS)-9-(aminomethyl)-4-(dimethylamino)-7-(4-fluorophenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-9-(aminomethyl)-4-(dimethylamino)-7-(4-fluorophenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 10208985) has the molecular formula C28H28FN3O7 and a molecular weight of 537.54 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-9-(aminomethyl)-4-(dimethylamino)-7-(4-fluorophenyl)-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)-9-(aminomethyl)-4-(dimethylamino)-7-(4-fluorophenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID10208985
Molecular FormulaC28H28FN3O7
Molecular Weight537.54 g/mol
Exact Mass537.19
IUPAC Name(4S,4aS,5aR,12aS)-9-(aminomethyl)-4-(dimethylamino)-7-(4-fluorophenyl)-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)c(CN)cc(-c5ccc(F)cc5)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C28H28FN3O7/c1-32(2)21-17-9-12-7-16-15(11-3-5-14(29)6-4-11)8-13(10-30)22(33)19(16)23(34)18(12)25(36)28(17,39)26(37)20(24(21)35)27(31)38/h3-6,8,12,17-18,20-21,33,39H,7,9-10,30H2,1-2H3,(H2,31,38)/t12-,17-,18?,20?,21-,28-/m0/s1
InChIKeyBQNHVWSKXCOTIC-QZPZFYOKSA-N
XLogP0.13
TPSA181.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.54
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (4S,4aS,5aR,12aS)-9-(aminomethyl)-4-(dimethylamino)-7-(4-fluorophenyl)-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

(2E,4S,4aR,5S,5aR,12aS)-2-[azanyl(oxidanyl)methylidene]-4-(dimethylamino)-6-methylidene-5,10,11,12a-tetrakis(oxidanyl)-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione;hydrochloride
CID 44246715
(2Z,4S,4aR,5S,5aR,6R,12aS)-2-[amino(hydroxy)methylene]-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-4a,5,5a,6-tetrahydro-4H-tetracene-1,3,12-trione;ethanol;hydrate;hydrochloride
CID 54416523
Pentacycline
CID 54733788
4-(Dimethylamino)-6-methyl-1,5,6,10,11,12a-hexakis(oxidanyl)-3,12-bis(oxidanylidene)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 17756786
(4S,4aS,5aR,14aR)-4-(dimethylamino)-7-fluoro-10-[(3-fluoroazetidin-1-yl)methyl]-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
CID 54733789
(4S,4aS,5aR,14aR)-10-(azetidin-1-ylmethyl)-4-(dimethylamino)-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
CID 54734165
(4S,4aS,5aR,14aR)-10-[(tert-butylamino)methyl]-4-(dimethylamino)-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
CID 54736265
(1S,4aS,12aS)-3-carbamoyl-1-(dimethylammonio)-4a,6,7-trihydroxy-11-methyl-4,5-dioxo-1,4,4a,5,12,12a-hexahydrotetracen-2-olate
CID 51527838
11a-Hydroxytetracycline
CID 122391248
(4S,4aR,5S,5aR,6R)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide;hydrochloride
CID 44246710
(4S,4aR,5S,5aS,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methylidene-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
CID 44246714
(4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-[(2-methylpropylamino)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
CID 54738498

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-9-(aminomethyl)-4-(dimethylamino)-7-(4-fluorophenyl)-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)-9-(aminomethyl)-4-(dimethylamino)-7-(4-fluorophenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 10208985) is (4S,4aS,5aR,12aS)-9-(aminomethyl)-4-(dimethylamino)-7-(4-fluorophenyl)-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)-9-(aminomethyl)-4-(dimethylamino)-7-(4-fluorophenyl)-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)-9-(aminomethyl)-4-(dimethylamino)-7-(4-fluorophenyl)-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)c(CN)cc(-c5ccc(F)cc5)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,12aS)-9-(aminomethyl)-4-(dimethylamino)-7-(4-fluorophenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is BQNHVWSKXCOTIC-QZPZFYOKSA-N. The full InChI is InChI=1S/C28H28FN3O7/c1-32(2)21-17-9-12-7-16-15(11-3-5-14(29)6-4-11)8-13(10-30)22(33)19(16)23(34)18(12)25(36)28(17,39)26(37)20(24(21)35)27(31)38/h3-6,8,12,17-18,20-21,33,39H,7,9-10,30H2,1-2H3,(H2,31,38)/t12-,17-,18?,20?,21-,28-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aS)-9-(aminomethyl)-4-(dimethylamino)-7-(4-fluorophenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aS,5aR,12aS)-9-(aminomethyl)-4-(dimethylamino)-7-(4-fluorophenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 537.54 g/mol, XLogP of 0.13, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-9-(aminomethyl)-4-(dimethylamino)-7-(4-fluorophenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 10208985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).