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

C25H29FN4O8 — CID 90745197

IUPAC(4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)CC(=O)Nc1cc(F)c2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2
InChIInChI=1S/C25H29FN4O8/c1-29(2)8-14(31)28-13-7-12(26)10-5-9-6-11-18(30(3)4)21(34)17(24(27)37)23(36)25(11,38)22(35)15(9)20(33)16(10)19(13)32/h7,9,11,15,17-18,32,38H,5-6,8H2,1-4H3,(H2,27,37)(H,28,31)/t9-,11-,15?,17?,18-,25-/m0/s1
InChIKeyANCDBTTUMAKVSN-OTLICBHKSA-N
MW532.53 g/mol
LogP-1.49
Rot. Bonds5

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

(4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90745197) has the molecular formula C25H29FN4O8 and a molecular weight of 532.53 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-7-fluoro-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)-9-[[2-(dimethylamino)acetyl]amino]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID90745197
Molecular FormulaC25H29FN4O8
Molecular Weight532.53 g/mol
Exact Mass532.20
IUPAC Name(4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)CC(=O)Nc1cc(F)c2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2
InChIInChI=1S/C25H29FN4O8/c1-29(2)8-14(31)28-13-7-12(26)10-5-9-6-11-18(30(3)4)21(34)17(24(27)37)23(36)25(11,38)22(35)15(9)20(33)16(10)19(13)32/h7,9,11,15,17-18,32,38H,5-6,8H2,1-4H3,(H2,27,37)(H,28,31)/t9-,11-,15?,17?,18-,25-/m0/s1
InChIKeyANCDBTTUMAKVSN-OTLICBHKSA-N
XLogP-1.49
TPSA187.41 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.53
LogP ≤ 5-1.49
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'}

Analyze (4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-7-fluoro-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)-9-[[2-(dimethylamino)acetyl]amino]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90745197) is (4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-7-fluoro-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)-9-[[2-(dimethylamino)acetyl]amino]-7-fluoro-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)-9-[[2-(dimethylamino)acetyl]amino]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)CC(=O)Nc1cc(F)c2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.
What is the InChIKey of (4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is ANCDBTTUMAKVSN-OTLICBHKSA-N. The full InChI is InChI=1S/C25H29FN4O8/c1-29(2)8-14(31)28-13-7-12(26)10-5-9-6-11-18(30(3)4)21(34)17(24(27)37)23(36)25(11,38)22(35)15(9)20(33)16(10)19(13)32/h7,9,11,15,17-18,32,38H,5-6,8H2,1-4H3,(H2,27,37)(H,28,31)/t9-,11-,15?,17?,18-,25-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 532.53 g/mol, XLogP of -1.49, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90745197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).