(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[3-(dimethylamino)benzoyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C30H31FN4O8 — CID 56950019

IUPAC(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[3-(dimethylamino)benzoyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1cccc(C(=O)Nc2cc(F)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)c1
InChIInChI=1S/C30H31FN4O8/c1-34(2)14-7-5-6-12(8-14)29(42)33-18-11-17(31)15-9-13-10-16-22(35(3)4)25(38)21(28(32)41)27(40)30(16,43)26(39)19(13)24(37)20(15)23(18)36/h5-8,11,13,16,22,36-37,40,43H,9-10H2,1-4H3,(H2,32,41)(H,33,42)/t13-,16-,22-,30-/m0/s1
InChIKeyXQMYDLIDENENAK-RSOPFNNPSA-N
MW594.60 g/mol
LogP1.42
Rot. Bonds5

About (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[3-(dimethylamino)benzoyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[3-(dimethylamino)benzoyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 56950019) has the molecular formula C30H31FN4O8 and a molecular weight of 594.60 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[3-(dimethylamino)benzoyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[3-(dimethylamino)benzoyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID56950019
Molecular FormulaC30H31FN4O8
Molecular Weight594.60 g/mol
Exact Mass594.21
IUPAC Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[3-(dimethylamino)benzoyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1cccc(C(=O)Nc2cc(F)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)c1
InChIInChI=1S/C30H31FN4O8/c1-34(2)14-7-5-6-12(8-14)29(42)33-18-11-17(31)15-9-13-10-16-22(35(3)4)25(38)21(28(32)41)27(40)30(16,43)26(39)19(13)24(37)20(15)23(18)36/h5-8,11,13,16,22,36-37,40,43H,9-10H2,1-4H3,(H2,32,41)(H,33,42)/t13-,16-,22-,30-/m0/s1
InChIKeyXQMYDLIDENENAK-RSOPFNNPSA-N
XLogP1.42
TPSA193.73 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.60
LogP ≤ 51.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[3-(dimethylamino)benzoyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[(3-methylbenzoyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 71076402
N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]pyridine-2-carboxamide
CID 56950429
(4S)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[3-(trifluoromethyl)benzoyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 69201798
(4S,4aS,5aR,12aR)-9-(cyclohexanecarbonylamino)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 153170656
(2S,4S)-N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-4-fluoro-1-methylpyrrolidine-2-carboxamide
CID 56950292
(2R)-N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]pyrrolidine-2-carboxamide
CID 56950150
(4R,4aS,5aR,12aR)-9-acetamido-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 131634028
(4R,12aR)-9-acetamido-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 163593987
(2S)-N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylazetidine-2-carboxamide;methanesulfonic acid
CID 56949886
(4S,12aR)-9-[(4-aminobenzoyl)amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid
CID 69200097
(4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[3-(dimethylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54713588
(4S,4aS,5aR,12aR)-9-[2-(tert-butylamino)ethylamino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;trihydrochloride
CID 56949740

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[3-(dimethylamino)benzoyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[3-(dimethylamino)benzoyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 56950019) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[3-(dimethylamino)benzoyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[3-(dimethylamino)benzoyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[3-(dimethylamino)benzoyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cccc(C(=O)Nc2cc(F)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)c1.
What is the InChIKey of (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[3-(dimethylamino)benzoyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is XQMYDLIDENENAK-RSOPFNNPSA-N. The full InChI is InChI=1S/C30H31FN4O8/c1-34(2)14-7-5-6-12(8-14)29(42)33-18-11-17(31)15-9-13-10-16-22(35(3)4)25(38)21(28(32)41)27(40)30(16,43)26(39)19(13)24(37)20(15)23(18)36/h5-8,11,13,16,22,36-37,40,43H,9-10H2,1-4H3,(H2,32,41)(H,33,42)/t13-,16-,22-,30-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[3-(dimethylamino)benzoyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[3-(dimethylamino)benzoyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 594.60 g/mol, XLogP of 1.42, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[3-(dimethylamino)benzoyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 56950019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).