(4aS,5aR,12aS)-9-[[4-(difluoromethoxy)phenyl]methylamino]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C29H29F2N3O8 — CID 91427755

IUPAC(4aS,5aR,12aS)-9-[[4-(difluoromethoxy)phenyl]methylamino]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1cc(NCc2ccc(OC(F)F)cc2)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C29H29F2N3O8/c1-34(2)18-10-17(33-11-12-3-5-15(6-4-12)42-28(30)31)23(36)21-16(18)8-13-7-14-9-19(35)22(27(32)40)26(39)29(14,41)25(38)20(13)24(21)37/h3-6,10,13-14,20,22,28,33,36,41H,7-9,11H2,1-2H3,(H2,32,40)/t13-,14+,20?,22?,29+/m1/s1
InChIKeyUKZXFWPOFZJYFV-ULNFGEMKSA-N
MW585.56 g/mol
LogP1.61
Rot. Bonds7

About (4aS,5aR,12aS)-9-[[4-(difluoromethoxy)phenyl]methylamino]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aS,5aR,12aS)-9-[[4-(difluoromethoxy)phenyl]methylamino]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91427755) has the molecular formula C29H29F2N3O8 and a molecular weight of 585.56 g/mol. Its IUPAC name is (4aS,5aR,12aS)-9-[[4-(difluoromethoxy)phenyl]methylamino]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aS)-9-[[4-(difluoromethoxy)phenyl]methylamino]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91427755
Molecular FormulaC29H29F2N3O8
Molecular Weight585.56 g/mol
Exact Mass585.19
IUPAC Name(4aS,5aR,12aS)-9-[[4-(difluoromethoxy)phenyl]methylamino]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1cc(NCc2ccc(OC(F)F)cc2)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C29H29F2N3O8/c1-34(2)18-10-17(33-11-12-3-5-15(6-4-12)42-28(30)31)23(36)21-16(18)8-13-7-14-9-19(35)22(27(32)40)26(39)29(14,41)25(38)20(13)24(21)37/h3-6,10,13-14,20,22,28,33,36,41H,7-9,11H2,1-2H3,(H2,32,40)/t13-,14+,20?,22?,29+/m1/s1
InChIKeyUKZXFWPOFZJYFV-ULNFGEMKSA-N
XLogP1.61
TPSA176.33 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.56
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4aS,5aR,12aS)-9-[[4-(difluoromethoxy)phenyl]methylamino]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-iodo-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90970283
(4aS,5aR,12aS)-9-[[(1-aminocyclopropanecarbonyl)amino]methyl]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90981530
(4aS,5aR,12aS)-9-[(2-tert-butyl-4-chlorophenyl)carbamoylamino]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91266447
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(2-phenylethylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90717006
(4aS,5aR,12aS)-7-(dimethylamino)-9-[5-[(dimethylamino)methyl]furan-2-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90799938
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(2-trimethylsilylethynyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91089753
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[3-(methanesulfonamido)propyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91393026
(2R,4S,4aS,5aR,12aS)-9-[(4-acetylphenyl)methylamino]-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 91571522
(4aS,5aR,12aS)-9-[2-(cyclohexen-1-yl)ethynyl]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91558936
9-[[4-(difluoromethoxy)phenyl]methylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54681115
(4aS,5aR,12aS)-7-ethyl-10,12a-dihydroxy-9-[(2-methylpropylamino)methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91478872
(4aS,5aR,12aS)-9-tert-butyl-10,12a-dihydroxy-7-iodo-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91550677

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aS)-9-[[4-(difluoromethoxy)phenyl]methylamino]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aS)-9-[[4-(difluoromethoxy)phenyl]methylamino]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91427755) is (4aS,5aR,12aS)-9-[[4-(difluoromethoxy)phenyl]methylamino]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aS)-9-[[4-(difluoromethoxy)phenyl]methylamino]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aS)-9-[[4-(difluoromethoxy)phenyl]methylamino]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)c1cc(NCc2ccc(OC(F)F)cc2)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.
What is the InChIKey of (4aS,5aR,12aS)-9-[[4-(difluoromethoxy)phenyl]methylamino]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is UKZXFWPOFZJYFV-ULNFGEMKSA-N. The full InChI is InChI=1S/C29H29F2N3O8/c1-34(2)18-10-17(33-11-12-3-5-15(6-4-12)42-28(30)31)23(36)21-16(18)8-13-7-14-9-19(35)22(27(32)40)26(39)29(14,41)25(38)20(13)24(21)37/h3-6,10,13-14,20,22,28,33,36,41H,7-9,11H2,1-2H3,(H2,32,40)/t13-,14+,20?,22?,29+/m1/s1.
What are the key properties of (4aS,5aR,12aS)-9-[[4-(difluoromethoxy)phenyl]methylamino]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4aS,5aR,12aS)-9-[[4-(difluoromethoxy)phenyl]methylamino]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 585.56 g/mol, XLogP of 1.61, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aS)-9-[[4-(difluoromethoxy)phenyl]methylamino]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91427755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).