(4aS,5aR,12aR)-9-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C29H26ClF3N4O8 — CID 58647405

IUPAC(4aS,5aR,12aR)-9-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1cc(NC(=O)Nc2ccc(Cl)cc2C(F)(F)F)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C29H26ClF3N4O8/c1-37(2)17-9-16(36-27(44)35-15-4-3-12(30)8-14(15)29(31,32)33)22(39)20-13(17)6-10-5-11-7-18(38)21(26(34)43)25(42)28(11,45)24(41)19(10)23(20)40/h3-4,8-11,39-40,42,45H,5-7H2,1-2H3,(H2,34,43)(H2,35,36,44)/t10-,11+,28+/m1/s1
InChIKeyZKUGMYPMEXPNMG-BKEFGGNHSA-N
MW650.99 g/mol
LogP3.81
Rot. Bonds4

About (4aS,5aR,12aR)-9-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,5aR,12aR)-9-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58647405) has the molecular formula C29H26ClF3N4O8 and a molecular weight of 650.99 g/mol. Its IUPAC name is (4aS,5aR,12aR)-9-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aR)-9-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID58647405
Molecular FormulaC29H26ClF3N4O8
Molecular Weight650.99 g/mol
Exact Mass650.14
IUPAC Name(4aS,5aR,12aR)-9-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1cc(NC(=O)Nc2ccc(Cl)cc2C(F)(F)F)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C29H26ClF3N4O8/c1-37(2)17-9-16(36-27(44)35-15-4-3-12(30)8-14(15)29(31,32)33)22(39)20-13(17)6-10-5-11-7-18(38)21(26(34)43)25(42)28(11,45)24(41)19(10)23(20)40/h3-4,8-11,39-40,42,45H,5-7H2,1-2H3,(H2,34,43)(H2,35,36,44)/t10-,11+,28+/m1/s1
InChIKeyZKUGMYPMEXPNMG-BKEFGGNHSA-N
XLogP3.81
TPSA202.52 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.99
LogP ≤ 53.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4aS,5aR,12aR)-9-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-7-(dimethylamino)-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

(4aS,5aR,12aR)-9-[(4-chloro-2-nitrophenyl)carbamoylamino]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58648198
(12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(phenylcarbamoylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 138512096
7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(3-oxo-3-phenylpropyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722649
(4aS,12aR)-9-acetyl-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 70909570
methyl (5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-2-carboxylate
CID 54741947
9-(acetamidomethyl)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722900
(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2,6,6-trimethyl-4-oxoheptan-3-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 159012008
(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-prop-1-ynyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647366
2-[(10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-oxoacetic acid
CID 118554326
(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-propanoyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54740274
(12aR)-7-(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 166139510
(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-(trifluoromethyl)pentyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 161399001

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-9-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aR)-9-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58647405) is (4aS,5aR,12aR)-9-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aR)-9-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aR)-9-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(NC(=O)Nc2ccc(Cl)cc2C(F)(F)F)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.
What is the InChIKey of (4aS,5aR,12aR)-9-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is ZKUGMYPMEXPNMG-BKEFGGNHSA-N. The full InChI is InChI=1S/C29H26ClF3N4O8/c1-37(2)17-9-16(36-27(44)35-15-4-3-12(30)8-14(15)29(31,32)33)22(39)20-13(17)6-10-5-11-7-18(38)21(26(34)43)25(42)28(11,45)24(41)19(10)23(20)40/h3-4,8-11,39-40,42,45H,5-7H2,1-2H3,(H2,34,43)(H2,35,36,44)/t10-,11+,28+/m1/s1.
What are the key properties of (4aS,5aR,12aR)-9-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aS,5aR,12aR)-9-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 650.99 g/mol, XLogP of 3.81, 4 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aR)-9-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58647405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).