(4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4,5,6,11a-tetrahydrotetracene-2-carboxamide

C36H32F3N7O8 — CID 91414605

IUPAC(4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4,5,6,11a-tetrahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(C#N)C(=O)C3C(=O)c4c(O)ccc(-c5ccc(NC(=O)Nc6ccc(OC(F)(F)F)cc6)cc5)c4C[C@@]3(N)C[C@@]12N
InChIInChI=1S/C36H32F3N7O8/c1-46(2)28-27(49)24(31(41)52)29(50)34(15-40)30(51)25-26(48)23-21(13-33(25,42)14-35(28,34)43)20(11-12-22(23)47)16-3-5-17(6-4-16)44-32(53)45-18-7-9-19(10-8-18)54-36(37,38)39/h3-12,24-25,28,47H,13-14,42-43H2,1-2H3,(H2,41,52)(H2,44,45,53)/t24?,25?,28-,33-,34+,35-/m1/s1
InChIKeyKPIUEYDVYHQEKD-BTPYLCDMSA-N
MW747.69 g/mol
LogP2.02
Rot. Bonds6

About (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4,5,6,11a-tetrahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4,5,6,11a-tetrahydrotetracene-2-carboxamide (PubChem CID 91414605) has the molecular formula C36H32F3N7O8 and a molecular weight of 747.69 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4,5,6,11a-tetrahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4,5,6,11a-tetrahydrotetracene-2-carboxamide
PubChem CID91414605
Molecular FormulaC36H32F3N7O8
Molecular Weight747.69 g/mol
Exact Mass747.23
IUPAC Name(4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4,5,6,11a-tetrahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(C#N)C(=O)C3C(=O)c4c(O)ccc(-c5ccc(NC(=O)Nc6ccc(OC(F)(F)F)cc6)cc5)c4C[C@@]3(N)C[C@@]12N
InChIInChI=1S/C36H32F3N7O8/c1-46(2)28-27(49)24(31(41)52)29(50)34(15-40)30(51)25-26(48)23-21(13-33(25,42)14-35(28,34)43)20(11-12-22(23)47)16-3-5-17(6-4-16)44-32(53)45-18-7-9-19(10-8-18)54-36(37,38)39/h3-12,24-25,28,47H,13-14,42-43H2,1-2H3,(H2,41,52)(H2,44,45,53)/t24?,25?,28-,33-,34+,35-/m1/s1
InChIKeyKPIUEYDVYHQEKD-BTPYLCDMSA-N
XLogP2.02
TPSA261.03 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500747.69
LogP ≤ 52.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4,5,6,11a-tetrahydrotetracene-2-carboxamide with MolForge

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Related Compounds

methyl 3-[(6aS,10S,10aS,11aR)-10a,11a-diamino-8-carbamoyl-6a-cyano-10-(dimethylamino)-4-hydroxy-5,6,7,9-tetraoxo-5a,10,11,12-tetrahydrotetracen-1-yl]-5-aminobenzoate
CID 91178648
(4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 90860030
(4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-10-hydroxy-9-[(4-methoxyphenyl)carbamoylamino]-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 91160417
(4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-7-cyclopentyl-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 90779208
methyl 2-[[3-[(6aS,10S,10aS,11aR)-10a,11a-diamino-8-carbamoyl-6a-cyano-10-(dimethylamino)-4-hydroxy-5,6,7,9-tetraoxo-5a,10,11,12-tetrahydrotetracen-1-yl]-4-methoxyphenyl]methylamino]-4-methylpentanoate
CID 91173572
4-(dimethylamino)-7-[4-(2,2-dimethylpropanoylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123330455
(4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-(propanoylamino)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90896335
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
prop-2-enyl N-[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]carbamate
CID 91122456
2-fluoroethyl N-[4-[8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]carbamate
CID 123169219
[2-[4-[(6aR,10R,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]anilino]-2-oxoethyl] acetate
CID 90952686
methyl 4-[4-[(6aS,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]anilino]-4-oxobutanoate
CID 123768805

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4,5,6,11a-tetrahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4,5,6,11a-tetrahydrotetracene-2-carboxamide (CID 91414605) is (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4,5,6,11a-tetrahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4,5,6,11a-tetrahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4,5,6,11a-tetrahydrotetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(C#N)C(=O)C3C(=O)c4c(O)ccc(-c5ccc(NC(=O)Nc6ccc(OC(F)(F)F)cc6)cc5)c4C[C@@]3(N)C[C@@]12N.
What is the InChIKey of (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4,5,6,11a-tetrahydrotetracene-2-carboxamide?
The InChIKey is KPIUEYDVYHQEKD-BTPYLCDMSA-N. The full InChI is InChI=1S/C36H32F3N7O8/c1-46(2)28-27(49)24(31(41)52)29(50)34(15-40)30(51)25-26(48)23-21(13-33(25,42)14-35(28,34)43)20(11-12-22(23)47)16-3-5-17(6-4-16)44-32(53)45-18-7-9-19(10-8-18)54-36(37,38)39/h3-12,24-25,28,47H,13-14,42-43H2,1-2H3,(H2,41,52)(H2,44,45,53)/t24?,25?,28-,33-,34+,35-/m1/s1.
What are the key properties of (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4,5,6,11a-tetrahydrotetracene-2-carboxamide?
(4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4,5,6,11a-tetrahydrotetracene-2-carboxamide has a molecular weight of 747.69 g/mol, XLogP of 2.02, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4,5,6,11a-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 91414605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).