4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[4-methyl-2-(trifluoromethyl)phenyl]carbamoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C32H34F3N5O8 — CID 123332841

IUPAC4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[4-methyl-2-(trifluoromethyl)phenyl]carbamoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCc1ccc(NC(=O)Nc2cc(N(C)C)c3c(c2O)C(=O)C2C(=O)C4(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)C4CC2C3)c(C(F)(F)F)c1
InChIInChI=1S/C32H34F3N5O8/c1-12-6-7-17(15(8-12)32(33,34)35)37-30(47)38-18-11-19(39(2)3)14-9-13-10-16-23(40(4)5)26(43)22(29(36)46)28(45)31(16,48)27(44)20(13)25(42)21(14)24(18)41/h6-8,11,13,16,20,22-23,41,48H,9-10H2,1-5H3,(H2,36,46)(H2,37,38,47)
InChIKeyBXZQVBVQXLOIPG-UHFFFAOYSA-N
MW673.65 g/mol
LogP1.90
Rot. Bonds5

About 4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[4-methyl-2-(trifluoromethyl)phenyl]carbamoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[4-methyl-2-(trifluoromethyl)phenyl]carbamoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123332841) has the molecular formula C32H34F3N5O8 and a molecular weight of 673.65 g/mol. Its IUPAC name is 4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[4-methyl-2-(trifluoromethyl)phenyl]carbamoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[4-methyl-2-(trifluoromethyl)phenyl]carbamoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID123332841
Molecular FormulaC32H34F3N5O8
Molecular Weight673.65 g/mol
Exact Mass673.24
IUPAC Name4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[4-methyl-2-(trifluoromethyl)phenyl]carbamoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCc1ccc(NC(=O)Nc2cc(N(C)C)c3c(c2O)C(=O)C2C(=O)C4(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)C4CC2C3)c(C(F)(F)F)c1
InChIInChI=1S/C32H34F3N5O8/c1-12-6-7-17(15(8-12)32(33,34)35)37-30(47)38-18-11-19(39(2)3)14-9-13-10-16-23(40(4)5)26(43)22(29(36)46)28(45)31(16,48)27(44)20(13)25(42)21(14)24(18)41/h6-8,11,13,16,20,22-23,41,48H,9-10H2,1-5H3,(H2,36,46)(H2,37,38,47)
InChIKeyBXZQVBVQXLOIPG-UHFFFAOYSA-N
XLogP1.90
TPSA199.44 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.65
LogP ≤ 51.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[4-methyl-2-(trifluoromethyl)phenyl]carbamoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(4-methylphenyl) N-[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate
CID 91371608
4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123472393
(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-9-[(3-fluorophenyl)carbamoylamino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91574756
4,7-bis(dimethylamino)-9-[(3-fluorophenyl)carbamoylamino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 85327749
(4S,12aS)-9-(cyclopropanecarbonylamino)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57013754
(4R,4aS,5aR,12aS)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91047294
[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamoyloxymethyl 2,2-dimethylpropanoate
CID 91166739
[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamoyloxymethyl 3,3-dimethylbutanoate
CID 90735616
(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91237509
[2-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamic acid
CID 91447190
(4S,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57038990
(4R,4aR,5aS,12aR)-9-(benzenesulfonamido)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91414820

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[4-methyl-2-(trifluoromethyl)phenyl]carbamoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of 4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[4-methyl-2-(trifluoromethyl)phenyl]carbamoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123332841) is 4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[4-methyl-2-(trifluoromethyl)phenyl]carbamoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for 4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[4-methyl-2-(trifluoromethyl)phenyl]carbamoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for 4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[4-methyl-2-(trifluoromethyl)phenyl]carbamoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is Cc1ccc(NC(=O)Nc2cc(N(C)C)c3c(c2O)C(=O)C2C(=O)C4(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)C4CC2C3)c(C(F)(F)F)c1.
What is the InChIKey of 4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[4-methyl-2-(trifluoromethyl)phenyl]carbamoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is BXZQVBVQXLOIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N5O8/c1-12-6-7-17(15(8-12)32(33,34)35)37-30(47)38-18-11-19(39(2)3)14-9-13-10-16-23(40(4)5)26(43)22(29(36)46)28(45)31(16,48)27(44)20(13)25(42)21(14)24(18)41/h6-8,11,13,16,20,22-23,41,48H,9-10H2,1-5H3,(H2,36,46)(H2,37,38,47).
What are the key properties of 4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[4-methyl-2-(trifluoromethyl)phenyl]carbamoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[4-methyl-2-(trifluoromethyl)phenyl]carbamoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 673.65 g/mol, XLogP of 1.90, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[4-methyl-2-(trifluoromethyl)phenyl]carbamoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123332841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).