(4S,12aS)-4,7-bis(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

C27H34FN5O8 — CID 57215416

IUPAC(4S,12aS)-4,7-bis(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
SMILESCN(C)CC(=O)Nc1c(O)c2c(c(N(C)C)c1F)CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C27H34FN5O8/c1-31(2)9-13(34)30-18-17(28)19(32(3)4)11-7-10-8-12-20(33(5)6)23(37)16(26(29)40)25(39)27(12,41)24(38)14(10)21(35)15(11)22(18)36/h10,12,14,16,20,36,41H,7-9H2,1-6H3,(H2,29,40)(H,30,34)/t10?,12?,14?,16?,20-,27-/m0/s1
InChIKeyQUJDKPWJIXQGAI-MJLLMHTQSA-N
MW575.59 g/mol
LogP-1.43
Rot. Bonds6

About (4S,12aS)-4,7-bis(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

(4S,12aS)-4,7-bis(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 (PubChem CID 57215416) has the molecular formula C27H34FN5O8 and a molecular weight of 575.59 g/mol. Its IUPAC name is (4S,12aS)-4,7-bis(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.

Molecular Properties

Compound Name(4S,12aS)-4,7-bis(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
PubChem CID57215416
Molecular FormulaC27H34FN5O8
Molecular Weight575.59 g/mol
Exact Mass575.24
IUPAC Name(4S,12aS)-4,7-bis(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
SMILESCN(C)CC(=O)Nc1c(O)c2c(c(N(C)C)c1F)CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C27H34FN5O8/c1-31(2)9-13(34)30-18-17(28)19(32(3)4)11-7-10-8-12-20(33(5)6)23(37)16(26(29)40)25(39)27(12,41)24(38)14(10)21(35)15(11)22(18)36/h10,12,14,16,20,36,41H,7-9H2,1-6H3,(H2,29,40)(H,30,34)/t10?,12?,14?,16?,20-,27-/m0/s1
InChIKeyQUJDKPWJIXQGAI-MJLLMHTQSA-N
XLogP-1.43
TPSA190.65 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.59
LogP ≤ 5-1.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4S,12aS)-4,7-bis(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,12aS)-4,7-bis(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?
The IUPAC name of (4S,12aS)-4,7-bis(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 57215416) is (4S,12aS)-4,7-bis(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.
What is the SMILES notation for (4S,12aS)-4,7-bis(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?
The canonical SMILES for (4S,12aS)-4,7-bis(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 is CN(C)CC(=O)Nc1c(O)c2c(c(N(C)C)c1F)CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.
What is the InChIKey of (4S,12aS)-4,7-bis(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?
The InChIKey is QUJDKPWJIXQGAI-MJLLMHTQSA-N. The full InChI is InChI=1S/C27H34FN5O8/c1-31(2)9-13(34)30-18-17(28)19(32(3)4)11-7-10-8-12-20(33(5)6)23(37)16(26(29)40)25(39)27(12,41)24(38)14(10)21(35)15(11)22(18)36/h10,12,14,16,20,36,41H,7-9H2,1-6H3,(H2,29,40)(H,30,34)/t10?,12?,14?,16?,20-,27-/m0/s1.
What are the key properties of (4S,12aS)-4,7-bis(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?
(4S,12aS)-4,7-bis(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 has a molecular weight of 575.59 g/mol, XLogP of -1.43, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12aS)-4,7-bis(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 is sourced from PubChem (CID 57215416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).