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

C29H27F3N4O9 — CID 54720888

IUPAC(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1cc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)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/C29H27F3N4O9/c1-36(2)17-10-16(35-27(43)34-13-3-5-14(6-4-13)45-29(30,31)32)22(38)20-15(17)8-11-7-12-9-18(37)21(26(33)42)25(41)28(12,44)24(40)19(11)23(20)39/h3-6,10-12,38-39,41,44H,7-9H2,1-2H3,(H2,33,42)(H2,34,35,43)/t11-,12+,28+/m1/s1
InChIKeyXPOSUAGXTYDRSP-DTSUUXTCSA-N
MW632.55 g/mol
LogP3.03
Rot. Bonds5

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

(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54720888) has the molecular formula C29H27F3N4O9 and a molecular weight of 632.55 g/mol. Its IUPAC name is (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54720888
Molecular FormulaC29H27F3N4O9
Molecular Weight632.55 g/mol
Exact Mass632.17
IUPAC Name(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1cc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)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/C29H27F3N4O9/c1-36(2)17-10-16(35-27(43)34-13-3-5-14(6-4-13)45-29(30,31)32)22(38)20-15(17)8-11-7-12-9-18(37)21(26(33)42)25(41)28(12,44)24(40)19(11)23(20)39/h3-6,10-12,38-39,41,44H,7-9H2,1-2H3,(H2,33,42)(H2,34,35,43)/t11-,12+,28+/m1/s1
InChIKeyXPOSUAGXTYDRSP-DTSUUXTCSA-N
XLogP3.03
TPSA211.75 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.55
LogP ≤ 53.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54720888) is (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)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)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is XPOSUAGXTYDRSP-DTSUUXTCSA-N. The full InChI is InChI=1S/C29H27F3N4O9/c1-36(2)17-10-16(35-27(43)34-13-3-5-14(6-4-13)45-29(30,31)32)22(38)20-15(17)8-11-7-12-9-18(37)21(26(33)42)25(41)28(12,44)24(40)19(11)23(20)39/h3-6,10-12,38-39,41,44H,7-9H2,1-2H3,(H2,33,42)(H2,34,35,43)/t11-,12+,28+/m1/s1.
What are the key properties of (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 632.55 g/mol, XLogP of 3.03, 5 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54720888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).