(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-9-[2-(4-fluorophenyl)ethyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C31H34FN3O7 — CID 91365041

IUPAC(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-9-[2-(4-fluorophenyl)ethyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1cc(CCc2ccc(F)cc2)c(O)c2c1C[C@@H]1C[C@@H]3[C@@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@]3(O)C(=O)C1C2=O
InChIInChI=1S/C31H34FN3O7/c1-34(2)20-13-15(8-5-14-6-9-17(32)10-7-14)25(36)22-18(20)11-16-12-19-24(35(3)4)27(38)23(30(33)41)29(40)31(19,42)28(39)21(16)26(22)37/h6-7,9-10,13,16,19,21,23-24,36,42H,5,8,11-12H2,1-4H3,(H2,33,41)/t16-,19-,21?,23?,24-,31-/m1/s1
InChIKeyIVRHJQDFEPDPNR-SIKORIGLSA-N
MW579.63 g/mol
LogP0.86
Rot. Bonds6

About (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-9-[2-(4-fluorophenyl)ethyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-9-[2-(4-fluorophenyl)ethyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91365041) has the molecular formula C31H34FN3O7 and a molecular weight of 579.63 g/mol. Its IUPAC name is (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-9-[2-(4-fluorophenyl)ethyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-9-[2-(4-fluorophenyl)ethyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91365041
Molecular FormulaC31H34FN3O7
Molecular Weight579.63 g/mol
Exact Mass579.24
IUPAC Name(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-9-[2-(4-fluorophenyl)ethyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1cc(CCc2ccc(F)cc2)c(O)c2c1C[C@@H]1C[C@@H]3[C@@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@]3(O)C(=O)C1C2=O
InChIInChI=1S/C31H34FN3O7/c1-34(2)20-13-15(8-5-14-6-9-17(32)10-7-14)25(36)22-18(20)11-16-12-19-24(35(3)4)27(38)23(30(33)41)29(40)31(19,42)28(39)21(16)26(22)37/h6-7,9-10,13,16,19,21,23-24,36,42H,5,8,11-12H2,1-4H3,(H2,33,41)/t16-,19-,21?,23?,24-,31-/m1/s1
InChIKeyIVRHJQDFEPDPNR-SIKORIGLSA-N
XLogP0.86
TPSA158.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.63
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-9-[2-(4-fluorophenyl)ethyl]-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

(4R,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-ethyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91023197
4,7-bis(dimethylamino)-10,12a-dihydroxy-9-(methoxymethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123977896
(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[[1-fluoropropan-2-yl(methyl)amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91326437
(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[[(2-fluorophenyl)methylamino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90913677
(4aS,5aR,12aS)-9-[(benzylamino)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91264581
(4S,12aS)-9-[(benzylamino)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91220755
(4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[(2-fluoroethylamino)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91359935
(7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-diazonium
CID 123625214
(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(propan-2-ylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90859033
(4S,4aS,5aR,12aS)-9-[(tert-butylamino)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90706732
(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
(4S,4aS,5aR,12aS)-9-[(4-benzylpiperazin-1-yl)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90765805

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-9-[2-(4-fluorophenyl)ethyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-9-[2-(4-fluorophenyl)ethyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91365041) is (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-9-[2-(4-fluorophenyl)ethyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-9-[2-(4-fluorophenyl)ethyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-9-[2-(4-fluorophenyl)ethyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)c1cc(CCc2ccc(F)cc2)c(O)c2c1C[C@@H]1C[C@@H]3[C@@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@]3(O)C(=O)C1C2=O.
What is the InChIKey of (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-9-[2-(4-fluorophenyl)ethyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is IVRHJQDFEPDPNR-SIKORIGLSA-N. The full InChI is InChI=1S/C31H34FN3O7/c1-34(2)20-13-15(8-5-14-6-9-17(32)10-7-14)25(36)22-18(20)11-16-12-19-24(35(3)4)27(38)23(30(33)41)29(40)31(19,42)28(39)21(16)26(22)37/h6-7,9-10,13,16,19,21,23-24,36,42H,5,8,11-12H2,1-4H3,(H2,33,41)/t16-,19-,21?,23?,24-,31-/m1/s1.
What are the key properties of (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-9-[2-(4-fluorophenyl)ethyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-9-[2-(4-fluorophenyl)ethyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 579.63 g/mol, XLogP of 0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-9-[2-(4-fluorophenyl)ethyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91365041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).