(4S,12aS)-4-(dimethylamino)-9-[[2-(4-fluorophenoxy)acetyl]amino]-10,12a-dihydroxy-7-iodo-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C29H27FIN3O9 — CID 57167404

IUPAC(4S,12aS)-4-(dimethylamino)-9-[[2-(4-fluorophenoxy)acetyl]amino]-10,12a-dihydroxy-7-iodo-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(NC(=O)COc5ccc(F)cc5)cc(I)c4CC3CC12
InChIInChI=1S/C29H27FIN3O9/c1-34(2)22-15-8-11-7-14-16(31)9-17(33-18(35)10-43-13-5-3-12(30)4-6-13)23(36)20(14)24(37)19(11)26(39)29(15,42)27(40)21(25(22)38)28(32)41/h3-6,9,11,15,19,21-22,36,42H,7-8,10H2,1-2H3,(H2,32,41)(H,33,35)/t11?,15?,19?,21?,22-,29-/m0/s1
InChIKeyCAYIJMCGJOOGRD-ULARVMNUSA-N
MW707.45 g/mol
LogP0.63
Rot. Bonds6

About (4S,12aS)-4-(dimethylamino)-9-[[2-(4-fluorophenoxy)acetyl]amino]-10,12a-dihydroxy-7-iodo-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,12aS)-4-(dimethylamino)-9-[[2-(4-fluorophenoxy)acetyl]amino]-10,12a-dihydroxy-7-iodo-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 57167404) has the molecular formula C29H27FIN3O9 and a molecular weight of 707.45 g/mol. Its IUPAC name is (4S,12aS)-4-(dimethylamino)-9-[[2-(4-fluorophenoxy)acetyl]amino]-10,12a-dihydroxy-7-iodo-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,12aS)-4-(dimethylamino)-9-[[2-(4-fluorophenoxy)acetyl]amino]-10,12a-dihydroxy-7-iodo-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID57167404
Molecular FormulaC29H27FIN3O9
Molecular Weight707.45 g/mol
Exact Mass707.08
IUPAC Name(4S,12aS)-4-(dimethylamino)-9-[[2-(4-fluorophenoxy)acetyl]amino]-10,12a-dihydroxy-7-iodo-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(NC(=O)COc5ccc(F)cc5)cc(I)c4CC3CC12
InChIInChI=1S/C29H27FIN3O9/c1-34(2)22-15-8-11-7-14-16(31)9-17(33-18(35)10-43-13-5-3-12(30)4-6-13)23(36)20(14)24(37)19(11)26(39)29(15,42)27(40)21(25(22)38)28(32)41/h3-6,9,11,15,19,21-22,36,42H,7-8,10H2,1-2H3,(H2,32,41)(H,33,35)/t11?,15?,19?,21?,22-,29-/m0/s1
InChIKeyCAYIJMCGJOOGRD-ULARVMNUSA-N
XLogP0.63
TPSA193.40 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500707.45
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[(3-methoxybenzoyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 56950017
(4S,12aS)-4,7-bis(dimethylamino)-9-[(3-fluorophenyl)carbamoylamino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10145565
(4R,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[(3-fluorophenyl)carbamoylamino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10232588
(4-fluorophenyl) N-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]carbamate
CID 11763516
(4S,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57038990
(4S,12aS)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-8-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57069259
(4S,12aS)-4-(dimethylamino)-8-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-(propylamino)acetyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57144444
(4S,12aS)-9-[[2-bromo-2-[4-(trifluoromethyl)phenyl]acetyl]amino]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57295258
(4S,12aS)-4-(dimethylamino)-9-[[2-[ethyl(methyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57301148
(4S,12aR)-4-(dimethylamino)-9-[[2-(4-fluorophenoxy)acetyl]amino]-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67766722
(4S)-4-(dimethylamino)-9-[[2-(4-fluorophenoxy)acetyl]amino]-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67766725
4,7-Bis(dimethylamino)-9-[(3-fluorophenyl)carbamoylamino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 85327749

Frequently Asked Questions

What is the IUPAC name of (4S,12aS)-4-(dimethylamino)-9-[[2-(4-fluorophenoxy)acetyl]amino]-10,12a-dihydroxy-7-iodo-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,12aS)-4-(dimethylamino)-9-[[2-(4-fluorophenoxy)acetyl]amino]-10,12a-dihydroxy-7-iodo-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 57167404) is (4S,12aS)-4-(dimethylamino)-9-[[2-(4-fluorophenoxy)acetyl]amino]-10,12a-dihydroxy-7-iodo-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,12aS)-4-(dimethylamino)-9-[[2-(4-fluorophenoxy)acetyl]amino]-10,12a-dihydroxy-7-iodo-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,12aS)-4-(dimethylamino)-9-[[2-(4-fluorophenoxy)acetyl]amino]-10,12a-dihydroxy-7-iodo-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(NC(=O)COc5ccc(F)cc5)cc(I)c4CC3CC12.
What is the InChIKey of (4S,12aS)-4-(dimethylamino)-9-[[2-(4-fluorophenoxy)acetyl]amino]-10,12a-dihydroxy-7-iodo-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is CAYIJMCGJOOGRD-ULARVMNUSA-N. The full InChI is InChI=1S/C29H27FIN3O9/c1-34(2)22-15-8-11-7-14-16(31)9-17(33-18(35)10-43-13-5-3-12(30)4-6-13)23(36)20(14)24(37)19(11)26(39)29(15,42)27(40)21(25(22)38)28(32)41/h3-6,9,11,15,19,21-22,36,42H,7-8,10H2,1-2H3,(H2,32,41)(H,33,35)/t11?,15?,19?,21?,22-,29-/m0/s1.
What are the key properties of (4S,12aS)-4-(dimethylamino)-9-[[2-(4-fluorophenoxy)acetyl]amino]-10,12a-dihydroxy-7-iodo-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,12aS)-4-(dimethylamino)-9-[[2-(4-fluorophenoxy)acetyl]amino]-10,12a-dihydroxy-7-iodo-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 707.45 g/mol, XLogP of 0.63, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12aS)-4-(dimethylamino)-9-[[2-(4-fluorophenoxy)acetyl]amino]-10,12a-dihydroxy-7-iodo-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 57167404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).