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

C30H29F3N4O9 — CID 58647588

IUPAC(12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1cc(CNC(=O)Nc2ccc(OC(F)(F)F)cc2)c(O)c2c1CC1CC3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C30H29F3N4O9/c1-37(2)18-9-13(11-35-28(44)36-15-3-5-16(6-4-15)46-30(31,32)33)23(39)21-17(18)8-12-7-14-10-19(38)22(27(34)43)26(42)29(14,45)25(41)20(12)24(21)40/h3-6,9,12,14,39-40,42,45H,7-8,10-11H2,1-2H3,(H2,34,43)(H2,35,36,44)/t12?,14?,29-/m0/s1
InChIKeyPINPJBTZTDDVLR-GDRLASEISA-N
MW646.58 g/mol
LogP2.71
Rot. Bonds6

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

(12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58647588) has the molecular formula C30H29F3N4O9 and a molecular weight of 646.58 g/mol. Its IUPAC name is (12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID58647588
Molecular FormulaC30H29F3N4O9
Molecular Weight646.58 g/mol
Exact Mass646.19
IUPAC Name(12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1cc(CNC(=O)Nc2ccc(OC(F)(F)F)cc2)c(O)c2c1CC1CC3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C30H29F3N4O9/c1-37(2)18-9-13(11-35-28(44)36-15-3-5-16(6-4-15)46-30(31,32)33)23(39)21-17(18)8-12-7-14-10-19(38)22(27(34)43)26(42)29(14,45)25(41)20(12)24(21)40/h3-6,9,12,14,39-40,42,45H,7-8,10-11H2,1-2H3,(H2,34,43)(H2,35,36,44)/t12?,14?,29-/m0/s1
InChIKeyPINPJBTZTDDVLR-GDRLASEISA-N
XLogP2.71
TPSA211.75 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.58
LogP ≤ 52.71
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58647588) is (12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(CNC(=O)Nc2ccc(OC(F)(F)F)cc2)c(O)c2c1CC1CC3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.
What is the InChIKey of (12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is PINPJBTZTDDVLR-GDRLASEISA-N. The full InChI is InChI=1S/C30H29F3N4O9/c1-37(2)18-9-13(11-35-28(44)36-15-3-5-16(6-4-15)46-30(31,32)33)23(39)21-17(18)8-12-7-14-10-19(38)22(27(34)43)26(42)29(14,45)25(41)20(12)24(21)40/h3-6,9,12,14,39-40,42,45H,7-8,10-11H2,1-2H3,(H2,34,43)(H2,35,36,44)/t12?,14?,29-/m0/s1.
What are the key properties of (12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 646.58 g/mol, XLogP of 2.71, 6 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58647588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).