4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[4-methyl-2-(trifluoromethyl)phenyl]carbamoylamino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C31H31F3N4O9 — CID 72654184

IUPAC4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[4-methyl-2-(trifluoromethyl)phenyl]carbamoylamino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCc1ccc(NC(=O)Nc2ccc3c(c2O)C(O)=C2C(=O)C4(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C4C(O)C2C3C)c(C(F)(F)F)c1
InChIInChI=1S/C31H31F3N4O9/c1-10-5-7-14(13(9-10)31(32,33)34)36-29(46)37-15-8-6-12-11(2)16-18(23(40)17(12)22(15)39)26(43)30(47)20(24(16)41)21(38(3)4)25(42)19(27(30)44)28(35)45/h5-9,11,16,20-21,24,39-41,44,47H,1-4H3,(H2,35,45)(H2,36,37,46)
InChIKeyBBRKUSVLOZSZSX-UHFFFAOYSA-N
MW660.60 g/mol
LogP2.47
Rot. Bonds4

About 4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[4-methyl-2-(trifluoromethyl)phenyl]carbamoylamino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[4-methyl-2-(trifluoromethyl)phenyl]carbamoylamino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 72654184) has the molecular formula C31H31F3N4O9 and a molecular weight of 660.60 g/mol. Its IUPAC name is 4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[4-methyl-2-(trifluoromethyl)phenyl]carbamoylamino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[4-methyl-2-(trifluoromethyl)phenyl]carbamoylamino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID72654184
Molecular FormulaC31H31F3N4O9
Molecular Weight660.60 g/mol
Exact Mass660.20
IUPAC Name4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[4-methyl-2-(trifluoromethyl)phenyl]carbamoylamino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCc1ccc(NC(=O)Nc2ccc3c(c2O)C(O)=C2C(=O)C4(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C4C(O)C2C3C)c(C(F)(F)F)c1
InChIInChI=1S/C31H31F3N4O9/c1-10-5-7-14(13(9-10)31(32,33)34)36-29(46)37-15-8-6-12-11(2)16-18(23(40)17(12)22(15)39)26(43)30(47)20(24(16)41)21(38(3)4)25(42)19(27(30)44)28(35)45/h5-9,11,16,20-21,24,39-41,44,47H,1-4H3,(H2,35,45)(H2,36,37,46)
InChIKeyBBRKUSVLOZSZSX-UHFFFAOYSA-N
XLogP2.47
TPSA222.75 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.60
LogP ≤ 52.47
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[4-methyl-2-(trifluoromethyl)phenyl]carbamoylamino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

N-[9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamoyl bromide
CID 54719232
(4S,4aR,5aR,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-(methylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54741678
(4S)-9-(2-bromopropanoylamino)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrobromide
CID 67706153
(4S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[2-(methylamino)acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67551143
(4S)-9-[(2-chloroacetyl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
CID 67550582
(4S,4aR,5S,6R,12aR)-4-(dimethylamino)-9-formamido-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54724465
(4S)-9-[(2-bromo-3-hydroxypropanoyl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67550853
(4S)-4-(dimethylamino)-9-[[2-(dimethylamino)-2-phenylacetyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67550711
(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54705038
(4S)-9-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67550714
(4S,12aR)-9-(2-bromobutanoylamino)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrobromide
CID 67550620
(4S,4aR,5S,5aS,6R,12aR)-9-amino-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 97289398

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[4-methyl-2-(trifluoromethyl)phenyl]carbamoylamino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of 4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[4-methyl-2-(trifluoromethyl)phenyl]carbamoylamino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 72654184) is 4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[4-methyl-2-(trifluoromethyl)phenyl]carbamoylamino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for 4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[4-methyl-2-(trifluoromethyl)phenyl]carbamoylamino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for 4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[4-methyl-2-(trifluoromethyl)phenyl]carbamoylamino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is Cc1ccc(NC(=O)Nc2ccc3c(c2O)C(O)=C2C(=O)C4(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C4C(O)C2C3C)c(C(F)(F)F)c1.
What is the InChIKey of 4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[4-methyl-2-(trifluoromethyl)phenyl]carbamoylamino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is BBRKUSVLOZSZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N4O9/c1-10-5-7-14(13(9-10)31(32,33)34)36-29(46)37-15-8-6-12-11(2)16-18(23(40)17(12)22(15)39)26(43)30(47)20(24(16)41)21(38(3)4)25(42)19(27(30)44)28(35)45/h5-9,11,16,20-21,24,39-41,44,47H,1-4H3,(H2,35,45)(H2,36,37,46).
What are the key properties of 4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[4-methyl-2-(trifluoromethyl)phenyl]carbamoylamino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[4-methyl-2-(trifluoromethyl)phenyl]carbamoylamino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 660.60 g/mol, XLogP of 2.47, 4 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[4-methyl-2-(trifluoromethyl)phenyl]carbamoylamino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 72654184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).